3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

C10H7FN4S — CID 61345892

IUPAC3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCc1nc(Sc2ccc(C#N)cc2F)n[nH]1
InChIInChI=1S/C10H7FN4S/c1-6-13-10(15-14-6)16-9-3-2-7(5-12)4-8(9)11/h2-4H,1H3,(H,13,14,15)
InChIKeyISXGBRIRBMJFMQ-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.28
Rot. Bonds2

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

3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 61345892) has the molecular formula C10H7FN4S and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID61345892
Molecular FormulaC10H7FN4S
Molecular Weight234.26 g/mol
Exact Mass234.04
IUPAC Name3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCc1nc(Sc2ccc(C#N)cc2F)n[nH]1
InChIInChI=1S/C10H7FN4S/c1-6-13-10(15-14-6)16-9-3-2-7(5-12)4-8(9)11/h2-4H,1H3,(H,13,14,15)
InChIKeyISXGBRIRBMJFMQ-UHFFFAOYSA-N
XLogP2.28
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]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-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 61345892) is 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is Cc1nc(Sc2ccc(C#N)cc2F)n[nH]1.
What is the InChIKey of 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The InChIKey is ISXGBRIRBMJFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN4S/c1-6-13-10(15-14-6)16-9-3-2-7(5-12)4-8(9)11/h2-4H,1H3,(H,13,14,15).
What are the key properties of 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile has a molecular weight of 234.26 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 61345892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).