3-benzylthio-1H-1,2,4-triazole
TL;DR: 3-benzylthio-1H-1,2,4-triazole (CAS 21239-87-2) is a chemical compound with molecular formula C9H9N3S and molecular weight 191.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-benzylsulfanyl-1H-1,2,4-triazole
Also Known As: 3-benzylthio-1H-1,2,4-triazole, TimTec1_005700, 3-(benzylthio)-4H-1,2,4-triazole, 5-benzylsulfanyl-1H-1,2,4-triazole, 3-Benzylthio-1,2,4-triazole
| Molecular Formula | C9H9N3S |
|---|---|
| Molecular Weight | 191.05 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 66.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 191.05171 |
| Heavy Atoms | 13 |
| Complexity | 148.0 |
Chemical Identifiers
| CAS Number | 21239-87-2 |
|---|---|
| SMILES | C1=CC=C(C=C1)CSC2=NC=NN2 |
| InChIKey | IQQYSQRJFHUASD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-benzylthio-1H-1,2,4-triazole (CAS 21239-87-2), with molecular formula C9H9N3S and molecular weight 191.05 g/mol. IUPAC: 5-benzylsulfanyl-1H-1,2,4-triazole.
Chemical Property Profile of 3-benzylthio-1H-1,2,4-triazole
Property Insights of 3-benzylthio-1H-1,2,4-triazole
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-benzylthio-1H-1,2,4-triazole. The TPSA of 66.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-benzylthio-1H-1,2,4-triazole. Following Lipinski's Rule of Five, 3-benzylthio-1H-1,2,4-triazole has 1 hydrogen bond donor(s) and 3 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-benzylthio-1H-1,2,4-triazole?
The CAS number of 3-benzylthio-1H-1,2,4-triazole is 21239-87-2.
What is the molecular formula of 3-benzylthio-1H-1,2,4-triazole?
The molecular formula of 3-benzylthio-1H-1,2,4-triazole is C9H9N3S.
What is the molecular weight of 3-benzylthio-1H-1,2,4-triazole?
The molecular weight of 3-benzylthio-1H-1,2,4-triazole is 191.05 g/mol.
Where can I buy 3-benzylthio-1H-1,2,4-triazole?
You can request a quote for 3-benzylthio-1H-1,2,4-triazole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-benzylthio-1H-1,2,4-triazole?
Yes, KEHONG BIO provides custom synthesis services for 3-benzylthio-1H-1,2,4-triazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.