4-allyl-5-benzyl-4H-1,2,4-triazole-3-thiol
TL;DR: 4-allyl-5-benzyl-4H-1,2,4-triazole-3-thiol (CAS 331746-96-4) is a chemical compound with molecular formula C12H13N3S and molecular weight 231.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-benzyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
Also Known As: 4-allyl-5-benzyl-4H-1,2,4-triazole-3-thiol, MixCom6_000963, DivK1c_005395, CDS1_004355, 3-benzyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
| Molecular Formula | C12H13N3S |
|---|---|
| Molecular Weight | 231.08 g/mol |
| LogP | 2.71749 |
| Topological Polar Surface Area | 33.61 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 231.08302 |
| Heavy Atoms | 16 |
| Complexity | 524.69696 |
Chemical Identifiers
| CAS Number | 331746-96-4 |
|---|---|
| SMILES | C=CCN1C(=NNC1=S)CC2=CC=CC=C2 |
Product Overview
4-allyl-5-benzyl-4H-1,2,4-triazole-3-thiol (CAS 331746-96-4), with molecular formula C12H13N3S and molecular weight 231.08 g/mol. IUPAC: 3-benzyl-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 4-allyl-5-benzyl-4H-1,2,4-triazole-3-thiol
Property Insights of 4-allyl-5-benzyl-4H-1,2,4-triazole-3-thiol
The XLogP value of 2.71749 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-allyl-5-benzyl-4H-1,2,4-triazole-3-thiol. With a topological polar surface area (TPSA) of 33.61 Ų, 4-allyl-5-benzyl-4H-1,2,4-triazole-3-thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-allyl-5-benzyl-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 4-allyl-5-benzyl-4H-1,2,4-triazole-3-thiol?
The CAS number of 4-allyl-5-benzyl-4H-1,2,4-triazole-3-thiol is 331746-96-4.
What is the molecular formula of 4-allyl-5-benzyl-4H-1,2,4-triazole-3-thiol?
The molecular formula of 4-allyl-5-benzyl-4H-1,2,4-triazole-3-thiol is C12H13N3S.
What is the molecular weight of 4-allyl-5-benzyl-4H-1,2,4-triazole-3-thiol?
The molecular weight of 4-allyl-5-benzyl-4H-1,2,4-triazole-3-thiol is 231.08 g/mol.
Where can I buy 4-allyl-5-benzyl-4H-1,2,4-triazole-3-thiol?
You can request a quote for 4-allyl-5-benzyl-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 4-allyl-5-benzyl-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 4-allyl-5-benzyl-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.