1-(Isothiocyanatomethyl)-1H-1,2,3-benzotriazole
TL;DR: 1-(Isothiocyanatomethyl)-1H-1,2,3-benzotriazole (CAS 300683-79-8) is a chemical compound with molecular formula C8H6N4S and molecular weight 190.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(isothiocyanatomethyl)benzotriazole
Also Known As: 1-(isothiocyanatomethyl)benzotriazole, 1-(Isothiocyanatomethyl)-1H-1,2,3-benzotriazole, 1-(Isothiocyanatomethyl)-1H-benzo[d][1,2,3]triazole
| Molecular Formula | C8H6N4S |
|---|---|
| Molecular Weight | 190.03 g/mol |
| LogP | 1.4916 |
| Topological Polar Surface Area | 43.07 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 190.03131 |
| Heavy Atoms | 13 |
| Complexity | 469.7037 |
Chemical Identifiers
| CAS Number | 300683-79-8 |
|---|---|
| SMILES | C1=CC=C2C(=C1)N=NN2CN=C=S |
Product Overview
1-(Isothiocyanatomethyl)-1H-1,2,3-benzotriazole (CAS 300683-79-8), with molecular formula C8H6N4S and molecular weight 190.03 g/mol. IUPAC: 1-(isothiocyanatomethyl)benzotriazole.
Chemical Property Profile of 1-(Isothiocyanatomethyl)-1H-1,2,3-benzotriazole
Property Insights of 1-(Isothiocyanatomethyl)-1H-1,2,3-benzotriazole
The XLogP value of 1.4916 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(Isothiocyanatomethyl)-1H-1,2,3-benzotriazole. With a topological polar surface area (TPSA) of 43.07 Ų, 1-(Isothiocyanatomethyl)-1H-1,2,3-benzotriazole exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(Isothiocyanatomethyl)-1H-1,2,3-benzotriazole has 0 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 1-(Isothiocyanatomethyl)-1H-1,2,3-benzotriazole?
The CAS number of 1-(Isothiocyanatomethyl)-1H-1,2,3-benzotriazole is 300683-79-8.
What is the molecular formula of 1-(Isothiocyanatomethyl)-1H-1,2,3-benzotriazole?
The molecular formula of 1-(Isothiocyanatomethyl)-1H-1,2,3-benzotriazole is C8H6N4S.
What is the molecular weight of 1-(Isothiocyanatomethyl)-1H-1,2,3-benzotriazole?
The molecular weight of 1-(Isothiocyanatomethyl)-1H-1,2,3-benzotriazole is 190.03 g/mol.
Where can I buy 1-(Isothiocyanatomethyl)-1H-1,2,3-benzotriazole?
You can request a quote for 1-(Isothiocyanatomethyl)-1H-1,2,3-benzotriazole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(Isothiocyanatomethyl)-1H-1,2,3-benzotriazole?
Yes, KEHONG BIO provides custom synthesis services for 1-(Isothiocyanatomethyl)-1H-1,2,3-benzotriazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.