4-allyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
TL;DR: 4-allyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol (CAS 122772-21-8) is a chemical compound with molecular formula C13H15N3O2S and molecular weight 277.0885 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
Also Known As: 4-allyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol, BAS 00367844, BB 0217539, 3-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione, 5-(3,4-dimethoxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
Technical Specifications
| Molecular Formula | C13H15N3O2S |
| Molecular Weight | 277.0885 g/mol |
| XLogP | 2.2 |
| Topological Polar Surface Area (TPSA) | 78.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 277.0885 Da |
| Heavy Atoms | 19 |
| Complexity | 386.0 |
| SMILES | COC1=C(C=C(C=C1)C2=NNC(=S)N2CC=C)OC |
| InChIKey | JCRDSESGVZXDSC-UHFFFAOYSA-N |
Chemical Property Profile of 4-allyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
Property Insights of 4-allyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-allyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol. The TPSA of 78.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-allyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol. Following Lipinski's Rule of Five, 4-allyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 4-allyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol?
The CAS number of 4-allyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol is 122772-21-8.
What is the molecular formula of 4-allyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol?
The molecular formula of 4-allyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol is C13H15N3O2S.
What is the molecular weight of 4-allyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol?
The molecular weight of 4-allyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol is 277.0885 g/mol.
Where can I buy 4-allyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol?
You can request a quote for 4-allyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-allyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol?
Yes, CoreyChem provides custom synthesis services for 4-allyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.