(4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)(phenyl)methanol
TL;DR: (4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)(phenyl)methanol (CAS 21358-27-0) is a chemical compound with molecular formula C12H13N3OS and molecular weight 247.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[hydroxy(phenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
Also Known As: (4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)(phenyl)methanol, phenyl[4-(prop-2-en-1-yl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]methanol, 3-[hydroxy(phenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione, A3134/0132509, 4H-1,2,4-triazole-3-methanol, 5-mercapto-alpha-phenyl-4-(2-propenyl)-
| Molecular Formula | C12H13N3OS |
|---|---|
| Molecular Weight | 247.08 g/mol |
| LogP | 2.20839 |
| Topological Polar Surface Area | 53.84 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 247.07793 |
| Heavy Atoms | 17 |
| Complexity | 558.62976 |
Chemical Identifiers
| CAS Number | 21358-27-0 |
|---|---|
| SMILES | C=CCN1C(=NNC1=S)C(C2=CC=CC=C2)O |
Product Overview
(4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)(phenyl)methanol (CAS 21358-27-0), with molecular formula C12H13N3OS and molecular weight 247.08 g/mol. IUPAC: 3-[hydroxy(phenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of (4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)(phenyl)methanol
Property Insights of (4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)(phenyl)methanol
The XLogP value of 2.20839 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)(phenyl)methanol. With a topological polar surface area (TPSA) of 53.84 Ų, (4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)(phenyl)methanol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)(phenyl)methanol has 2 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 (4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)(phenyl)methanol?
The CAS number of (4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)(phenyl)methanol is 21358-27-0.
What is the molecular formula of (4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)(phenyl)methanol?
The molecular formula of (4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)(phenyl)methanol is C12H13N3OS.
What is the molecular weight of (4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)(phenyl)methanol?
The molecular weight of (4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)(phenyl)methanol is 247.08 g/mol.
Where can I buy (4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)(phenyl)methanol?
You can request a quote for (4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)(phenyl)methanol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)(phenyl)methanol?
Yes, KEHONG BIO provides custom synthesis services for (4-allyl-5-mercapto-4H-1,2,4-triazol-3-yl)(phenyl)methanol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.