4-allyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
TL;DR: 4-allyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol (CAS 423741-70-2) 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-(2-methylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
Also Known As: 4-allyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol, AKOS BBS-00003350, o-chlorophenyl 3-pyridyl ketone, 3122AE, BIM-0019239.P001
| Molecular Formula | C12H13N3S |
|---|---|
| Molecular Weight | 231.08 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 59.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 231.08302 |
| Heavy Atoms | 16 |
| Complexity | 324.0 |
Chemical Identifiers
| CAS Number | 423741-70-2 |
|---|---|
| SMILES | CC1=CC=CC=C1C2=NNC(=S)N2CC=C |
| InChIKey | BOKMEJQLNQDLIT-UHFFFAOYSA-N |
Product Overview
4-allyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol (CAS 423741-70-2), with molecular formula C12H13N3S and molecular weight 231.08 g/mol. IUPAC: 3-(2-methylphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 4-allyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
Property Insights of 4-allyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-allyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol. With a topological polar surface area (TPSA) of 59.7 Ų, 4-allyl-5-(2-methylphenyl)-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-(2-methylphenyl)-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-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol?
The CAS number of 4-allyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol is 423741-70-2.
What is the molecular formula of 4-allyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol?
The molecular formula of 4-allyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol is C12H13N3S.
What is the molecular weight of 4-allyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol?
The molecular weight of 4-allyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol is 231.08 g/mol.
Where can I buy 4-allyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol?
You can request a quote for 4-allyl-5-(2-methylphenyl)-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-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 4-allyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.