![1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea structure](/static/products/6998/6998-67-0.webp)
1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
TL;DR: 1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea (CAS 6998-67-0) is a chemical compound with molecular formula C21H21BrClN5O and molecular weight 473.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
Also Known As: 1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea, 1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-1-(1,8,9-triazabicyclo[5.3.0]deca-7,9-dien-10-yl)urea, N-(5H,6H,7H,8H,9H-1,2,4-triazolo[4,5-a]azaperhydroepin-3-yl)-N-[(4-bromophenyl )methyl][(3-chlorophenyl)amino]carboxamide, N-[(4-Bromophenyl)methyl]-N'-(3-chlorophenyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
| Molecular Formula | C21H21BrClN5O |
|---|---|
| Molecular Weight | 473.06 g/mol |
| LogP | 5.6591 |
| Topological Polar Surface Area | 63.05 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 473.0618 |
| Heavy Atoms | 29 |
| Complexity | 1004.561 |
Chemical Identifiers
| CAS Number | 6998-67-0 |
|---|---|
| SMILES | C1CCC2=NN=C(N2CC1)N(CC3=CC=C(C=C3)Br)C(=O)NC4=CC(=CC=C4)Cl |
Product Overview
1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea (CAS 6998-67-0), with molecular formula C21H21BrClN5O and molecular weight 473.06 g/mol. IUPAC: 1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea.
Chemical Property Profile of 1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
Property Insights of 1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
The XLogP value of 5.6591 indicates that 1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 63.05 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea. Following Lipinski's Rule of Five, 1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea?
The CAS number of 1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea is 6998-67-0.
What is the molecular formula of 1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea?
The molecular formula of 1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea is C21H21BrClN5O.
What is the molecular weight of 1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea?
The molecular weight of 1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea is 473.06 g/mol.
Where can I buy 1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea?
You can request a quote for 1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea?
Yes, KEHONG BIO provides custom synthesis services for 1-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.