2-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3-(1,2,4-triazol-1-yl)propanenitrile

C16H13ClN4S — CID 19738044

IUPAC2-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3-(1,2,4-triazol-1-yl)propanenitrile
SMILESN#CC(Cc1cccs1)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN4S/c17-14-5-3-13(4-6-14)16(9-18,8-15-2-1-7-22-15)10-21-12-19-11-20-21/h1-7,11-12H,8,10H2
InChIKeyFURIIZSWDGRWPZ-UHFFFAOYSA-N
MW328.83 g/mol
LogP3.70
Rot. Bonds5

About 2-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3-(1,2,4-triazol-1-yl)propanenitrile

2-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3-(1,2,4-triazol-1-yl)propanenitrile (PubChem CID 19738044) has the molecular formula C16H13ClN4S and a molecular weight of 328.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3-(1,2,4-triazol-1-yl)propanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3-(1,2,4-triazol-1-yl)propanenitrile
PubChem CID19738044
Molecular FormulaC16H13ClN4S
Molecular Weight328.83 g/mol
Exact Mass328.05
IUPAC Name2-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3-(1,2,4-triazol-1-yl)propanenitrile
SMILESN#CC(Cc1cccs1)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN4S/c17-14-5-3-13(4-6-14)16(9-18,8-15-2-1-7-22-15)10-21-12-19-11-20-21/h1-7,11-12H,8,10H2
InChIKeyFURIIZSWDGRWPZ-UHFFFAOYSA-N
XLogP3.70
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3-(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 2-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3-(1,2,4-triazol-1-yl)propanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3-(1,2,4-triazol-1-yl)propanenitrile (CID 19738044) is 2-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3-(1,2,4-triazol-1-yl)propanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3-(1,2,4-triazol-1-yl)propanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3-(1,2,4-triazol-1-yl)propanenitrile is N#CC(Cc1cccs1)(Cn1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3-(1,2,4-triazol-1-yl)propanenitrile?
The InChIKey is FURIIZSWDGRWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4S/c17-14-5-3-13(4-6-14)16(9-18,8-15-2-1-7-22-15)10-21-12-19-11-20-21/h1-7,11-12H,8,10H2.
What are the key properties of 2-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3-(1,2,4-triazol-1-yl)propanenitrile?
2-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3-(1,2,4-triazol-1-yl)propanenitrile has a molecular weight of 328.83 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(thiophen-2-ylmethyl)-3-(1,2,4-triazol-1-yl)propanenitrile is sourced from PubChem (CID 19738044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).