![3-[4-(3-methylbutyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile structure](/static/products/854/854036-04-7.png)
3-[4-(3-methylbutyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile
TL;DR: 3-[4-(3-methylbutyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile (CAS 854036-04-7) is a chemical compound with molecular formula C17H22N4OS and molecular weight 330.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[4-(3-methylbutyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile
Also Known As: 3-[4-(3-methylbutyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile, 3-[4-(3-methylbutyl)-3-(phenoxymethyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]propanenitrile
| Molecular Formula | C17H22N4OS |
|---|---|
| Molecular Weight | 330.15 g/mol |
| LogP | 3.95287 |
| Topological Polar Surface Area | 55.77 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 330.15143 |
| Heavy Atoms | 23 |
| Complexity | 712.43 |
Chemical Identifiers
| CAS Number | 854036-04-7 |
|---|---|
| SMILES | CC(C)CCN1C(=NN(C1=S)CCC#N)COC2=CC=CC=C2 |
Product Overview
3-[4-(3-methylbutyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile (CAS 854036-04-7), with molecular formula C17H22N4OS and molecular weight 330.15 g/mol. IUPAC: 3-[4-(3-methylbutyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile.
Chemical Property Profile of 3-[4-(3-methylbutyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile
Property Insights of 3-[4-(3-methylbutyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile
The XLogP value of 3.95287 indicates that 3-[4-(3-methylbutyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.77 Ų, 3-[4-(3-methylbutyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-[4-(3-methylbutyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile has 0 hydrogen bond donor(s) and 4 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 3-[4-(3-methylbutyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile?
The CAS number of 3-[4-(3-methylbutyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile is 854036-04-7.
What is the molecular formula of 3-[4-(3-methylbutyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile?
The molecular formula of 3-[4-(3-methylbutyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile is C17H22N4OS.
What is the molecular weight of 3-[4-(3-methylbutyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile?
The molecular weight of 3-[4-(3-methylbutyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile is 330.15 g/mol.
Where can I buy 3-[4-(3-methylbutyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile?
You can request a quote for 3-[4-(3-methylbutyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-[4-(3-methylbutyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-[4-(3-methylbutyl)-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.