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4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
TL;DR: 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CAS 68838-43-7) is a chemical compound with molecular formula C10H9N5S and molecular weight 231.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
Also Known As: 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile, AI-204/31688049, 4-{[(5-amino-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzonitrile
| Molecular Formula | C10H9N5S |
|---|---|
| Molecular Weight | 231.06 g/mol |
| LogP | 1.55088 |
| Topological Polar Surface Area | 91.38 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 231.05786 |
| Heavy Atoms | 16 |
| Complexity | 510.75082 |
Chemical Identifiers
| CAS Number | 68838-43-7 |
|---|---|
| SMILES | C1=CC(=CC=C1CSC2=NNC(=N2)N)C#N |
Product Overview
4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CAS 68838-43-7), with molecular formula C10H9N5S and molecular weight 231.06 g/mol. IUPAC: 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
Chemical Property Profile of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
Property Insights of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
The XLogP value of 1.55088 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile. The TPSA of 91.38 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile. Following Lipinski's Rule of Five, 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has 2 hydrogen bond donor(s) and 5 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 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The CAS number of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is 68838-43-7.
What is the molecular formula of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The molecular formula of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is C10H9N5S.
What is the molecular weight of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The molecular weight of 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is 231.06 g/mol.
Where can I buy 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
You can request a quote for 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.