3-[5-methyl-1-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]benzonitrile

C13H14N4O2S — CID 84590862

IUPAC3-[5-methyl-1-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1nc(-c2cccc(C#N)c2)nn1CCS(C)(=O)=O
InChIInChI=1S/C13H14N4O2S/c1-10-15-13(12-5-3-4-11(8-12)9-14)16-17(10)6-7-20(2,18)19/h3-5,8H,6-7H2,1-2H3
InChIKeyWNBZXNXKHCWXGE-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.17
Rot. Bonds4

About 3-[5-methyl-1-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]benzonitrile

3-[5-methyl-1-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 84590862) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 3-[5-methyl-1-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-methyl-1-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]benzonitrile
PubChem CID84590862
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name3-[5-methyl-1-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1nc(-c2cccc(C#N)c2)nn1CCS(C)(=O)=O
InChIInChI=1S/C13H14N4O2S/c1-10-15-13(12-5-3-4-11(8-12)9-14)16-17(10)6-7-20(2,18)19/h3-5,8H,6-7H2,1-2H3
InChIKeyWNBZXNXKHCWXGE-UHFFFAOYSA-N
XLogP1.17
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[5-methyl-1-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-1-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 3-[5-methyl-1-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]benzonitrile (CID 84590862) is 3-[5-methyl-1-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-methyl-1-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 3-[5-methyl-1-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]benzonitrile is Cc1nc(-c2cccc(C#N)c2)nn1CCS(C)(=O)=O.
What is the InChIKey of 3-[5-methyl-1-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is WNBZXNXKHCWXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-10-15-13(12-5-3-4-11(8-12)9-14)16-17(10)6-7-20(2,18)19/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 3-[5-methyl-1-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]benzonitrile?
3-[5-methyl-1-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 290.35 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-1-(2-methylsulfonylethyl)-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 84590862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).