1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile

C9H6ClN5 — CID 62949743

IUPAC1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2ccc(Cl)cc2N)n1
InChIInChI=1S/C9H6ClN5/c10-6-1-2-8(7(12)3-6)15-5-13-9(4-11)14-15/h1-3,5H,12H2
InChIKeyAEZDNLNQESZBSM-UHFFFAOYSA-N
MW219.64 g/mol
LogP1.37
Rot. Bonds1

About 1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile

1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 62949743) has the molecular formula C9H6ClN5 and a molecular weight of 219.64 g/mol. Its IUPAC name is 1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile
PubChem CID62949743
Molecular FormulaC9H6ClN5
Molecular Weight219.64 g/mol
Exact Mass219.03
IUPAC Name1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2ccc(Cl)cc2N)n1
InChIInChI=1S/C9H6ClN5/c10-6-1-2-8(7(12)3-6)15-5-13-9(4-11)14-15/h1-3,5H,12H2
InChIKeyAEZDNLNQESZBSM-UHFFFAOYSA-N
XLogP1.37
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.64
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-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-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile (CID 62949743) is 1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(-c2ccc(Cl)cc2N)n1.
What is the InChIKey of 1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is AEZDNLNQESZBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN5/c10-6-1-2-8(7(12)3-6)15-5-13-9(4-11)14-15/h1-3,5H,12H2.
What are the key properties of 1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile?
1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 219.64 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-chlorophenyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 62949743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).