3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
TL;DR: 3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid (CAS 400869-55-8) is a chemical compound with molecular formula C13H16ClN3O2 and molecular weight 281.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
Also Known As: 3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid, TimTec1_002096, 3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid, 3-(3-chloro-1,2,4-triazolyl)adamantanecarboxylic acid, 3-(3-CHLORO-[1,2,4]TRIAZOL-1-YL)-ADAMANTANE-1-CARBOXYLIC ACID
| Molecular Formula | C13H16ClN3O2 |
|---|---|
| Molecular Weight | 281.09 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 68.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 281.0931 |
| Heavy Atoms | 19 |
| Complexity | 416.0 |
Chemical Identifiers
| CAS Number | 400869-55-8 |
|---|---|
| SMILES | C1C2CC3(CC1CC(C2)(C3)N4C=NC(=N4)Cl)C(=O)O |
| InChIKey | SEWAAGVSSSBDQV-UHFFFAOYSA-N |
Product Overview
3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid (CAS 400869-55-8), with molecular formula C13H16ClN3O2 and molecular weight 281.09 g/mol. IUPAC: 3-(3-chloro-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid.
Chemical Property Profile of 3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
Property Insights of 3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid. The TPSA of 68.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid. Following Lipinski's Rule of Five, 3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The CAS number of 3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid is 400869-55-8.
What is the molecular formula of 3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The molecular formula of 3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid is C13H16ClN3O2.
What is the molecular weight of 3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
The molecular weight of 3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid is 281.09 g/mol.
Where can I buy 3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
You can request a quote for 3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(3-chloro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.