diphenyl-4H-1,2,4-triazole-3-thiol
TL;DR: diphenyl-4H-1,2,4-triazole-3-thiol (CAS 676605-99-5) is a chemical compound with molecular formula C14H11N3S and molecular weight 253.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,4-diphenyl-1H-1,2,4-triazole-5-thione
Also Known As: 4,5-diphenyl-4H-1,2,4-triazole-3-thiol, diphenyltriazolethiol, diphenyl-4H-1,2,4-triazole-3-thiol, 3,4-diphenyl-1H-1,2,4-triazole-5-thione, 4,5-diphenyl-1,2,4-triazole-3-thiol
| Molecular Formula | C14H11N3S |
|---|---|
| Molecular Weight | 253.07 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 59.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 253.06737 |
| Heavy Atoms | 18 |
| Complexity | 341.0 |
Chemical Identifiers
| CAS Number | 676605-99-5 |
|---|---|
| SMILES | C1=CC=C(C=C1)C2=NNC(=S)N2C3=CC=CC=C3 |
| InChIKey | QGTQPTZBBLHLBV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
diphenyl-4H-1,2,4-triazole-3-thiol (CAS 676605-99-5), with molecular formula C14H11N3S and molecular weight 253.07 g/mol. IUPAC: 3,4-diphenyl-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of diphenyl-4H-1,2,4-triazole-3-thiol
Property Insights of diphenyl-4H-1,2,4-triazole-3-thiol
The XLogP value of 3.2 indicates that diphenyl-4H-1,2,4-triazole-3-thiol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 59.7 Ų, diphenyl-4H-1,2,4-triazole-3-thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, diphenyl-4H-1,2,4-triazole-3-thiol has 1 hydrogen bond donor(s) and 2 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 diphenyl-4H-1,2,4-triazole-3-thiol?
The CAS number of diphenyl-4H-1,2,4-triazole-3-thiol is 676605-99-5.
What is the molecular formula of diphenyl-4H-1,2,4-triazole-3-thiol?
The molecular formula of diphenyl-4H-1,2,4-triazole-3-thiol is C14H11N3S.
What is the molecular weight of diphenyl-4H-1,2,4-triazole-3-thiol?
The molecular weight of diphenyl-4H-1,2,4-triazole-3-thiol is 253.07 g/mol.
Where can I buy diphenyl-4H-1,2,4-triazole-3-thiol?
You can request a quote for diphenyl-4H-1,2,4-triazole-3-thiol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for diphenyl-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for diphenyl-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.