3-(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)propanenitrile

C11H10N4S — CID 658038

IUPAC3-(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)propanenitrile
SMILESN#CCCn1ncn(-c2ccccc2)c1=S
InChIInChI=1S/C11H10N4S/c12-7-4-8-15-11(16)14(9-13-15)10-5-2-1-3-6-10/h1-3,5-6,9H,4,8H2
InChIKeyWDFPTZALKBAFFG-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.32
Rot. Bonds3

About 3-(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)propanenitrile

3-(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)propanenitrile (PubChem CID 658038) has the molecular formula C11H10N4S and a molecular weight of 230.30 g/mol. Its IUPAC name is 3-(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)propanenitrile
PubChem CID658038
Molecular FormulaC11H10N4S
Molecular Weight230.30 g/mol
Exact Mass230.06
IUPAC Name3-(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)propanenitrile
SMILESN#CCCn1ncn(-c2ccccc2)c1=S
InChIInChI=1S/C11H10N4S/c12-7-4-8-15-11(16)14(9-13-15)10-5-2-1-3-6-10/h1-3,5-6,9H,4,8H2
InChIKeyWDFPTZALKBAFFG-UHFFFAOYSA-N
XLogP2.32
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)propanenitrile 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-(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)propanenitrile?
The IUPAC name of 3-(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)propanenitrile (CID 658038) is 3-(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)propanenitrile?
The canonical SMILES for 3-(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)propanenitrile is N#CCCn1ncn(-c2ccccc2)c1=S.
What is the InChIKey of 3-(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)propanenitrile?
The InChIKey is WDFPTZALKBAFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S/c12-7-4-8-15-11(16)14(9-13-15)10-5-2-1-3-6-10/h1-3,5-6,9H,4,8H2.
What are the key properties of 3-(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)propanenitrile?
3-(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)propanenitrile has a molecular weight of 230.30 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)propanenitrile is sourced from PubChem (CID 658038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).