isobutyl 3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl sulfide
TL;DR: isobutyl 3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl sulfide (CAS 666208-64-6) is a chemical compound with molecular formula C13H17N3S and molecular weight 247.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole
Also Known As: isobutyl 3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl sulfide, AN-465/41862115, 5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole
| Molecular Formula | C13H17N3S |
|---|---|
| Molecular Weight | 247.11 g/mol |
| LogP | 3.52822 |
| Topological Polar Surface Area | 41.57 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 247.11432 |
| Heavy Atoms | 17 |
| Complexity | 490.91473 |
Chemical Identifiers
| CAS Number | 666208-64-6 |
|---|---|
| SMILES | CC1=CC(=CC=C1)C2=NC(=NN2)SCC(C)C |
Product Overview
isobutyl 3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl sulfide (CAS 666208-64-6), with molecular formula C13H17N3S and molecular weight 247.11 g/mol. IUPAC: 5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole.
Chemical Property Profile of isobutyl 3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl sulfide
Property Insights of isobutyl 3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl sulfide
The XLogP value of 3.52822 indicates that isobutyl 3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl sulfide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 41.57 Ų, isobutyl 3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl sulfide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, isobutyl 3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl sulfide has 1 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 isobutyl 3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl sulfide?
The CAS number of isobutyl 3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl sulfide is 666208-64-6.
What is the molecular formula of isobutyl 3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl sulfide?
The molecular formula of isobutyl 3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl sulfide is C13H17N3S.
What is the molecular weight of isobutyl 3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl sulfide?
The molecular weight of isobutyl 3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl sulfide is 247.11 g/mol.
Where can I buy isobutyl 3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl sulfide?
You can request a quote for isobutyl 3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl sulfide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for isobutyl 3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl sulfide?
Yes, KEHONG BIO provides custom synthesis services for isobutyl 3-(3-methylphenyl)-1H-1,2,4-triazol-5-yl sulfide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.