1-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile

C14H9ClN4S — CID 82200787

IUPAC1-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc(Cl)cc2)c1Cc1cccs1
InChIInChI=1S/C14H9ClN4S/c15-10-3-5-11(6-4-10)19-14(13(9-16)17-18-19)8-12-2-1-7-20-12/h1-7H,8H2
InChIKeyHGVSKWGWNNUALU-UHFFFAOYSA-N
MW300.77 g/mol
LogP3.44
Rot. Bonds3

About 1-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile

1-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile (PubChem CID 82200787) has the molecular formula C14H9ClN4S and a molecular weight of 300.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile
PubChem CID82200787
Molecular FormulaC14H9ClN4S
Molecular Weight300.77 g/mol
Exact Mass300.02
IUPAC Name1-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2ccc(Cl)cc2)c1Cc1cccs1
InChIInChI=1S/C14H9ClN4S/c15-10-3-5-11(6-4-10)19-14(13(9-16)17-18-19)8-12-2-1-7-20-12/h1-7H,8H2
InChIKeyHGVSKWGWNNUALU-UHFFFAOYSA-N
XLogP3.44
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile 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 1-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile?
The IUPAC name of 1-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile (CID 82200787) is 1-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile is N#Cc1nnn(-c2ccc(Cl)cc2)c1Cc1cccs1.
What is the InChIKey of 1-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile?
The InChIKey is HGVSKWGWNNUALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4S/c15-10-3-5-11(6-4-10)19-14(13(9-16)17-18-19)8-12-2-1-7-20-12/h1-7H,8H2.
What are the key properties of 1-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile?
1-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile has a molecular weight of 300.77 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carbonitrile is sourced from PubChem (CID 82200787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).