3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole

C11H10ClN3 — CID 70572597

IUPAC3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1cnc(-c2ccccc2Cl)n1
InChIInChI=1S/C11H10ClN3/c1-2-7-15-8-13-11(14-15)9-5-3-4-6-10(9)12/h2-6,8H,1,7H2
InChIKeyBDQDYGNPYYYFAK-UHFFFAOYSA-N
MW219.68 g/mol
LogP2.78
Rot. Bonds3

About 3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole

3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole (PubChem CID 70572597) has the molecular formula C11H10ClN3 and a molecular weight of 219.68 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole
PubChem CID70572597
Molecular FormulaC11H10ClN3
Molecular Weight219.68 g/mol
Exact Mass219.06
IUPAC Name3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1cnc(-c2ccccc2Cl)n1
InChIInChI=1S/C11H10ClN3/c1-2-7-15-8-13-11(14-15)9-5-3-4-6-10(9)12/h2-6,8H,1,7H2
InChIKeyBDQDYGNPYYYFAK-UHFFFAOYSA-N
XLogP2.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.68
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 747958
CID 747958
CID 3044469
CID 3044469
CID 5064432
CID 5064432
CID 589306
CID 589306
CID 23697615
CID 23697615
CID 644851
CID 644851
CID 826306
CID 826306
CID 1478277
CID 1478277
CID 11587817
CID 11587817
CID 11659479
CID 11659479
CID 16678288
CID 16678288
CID 16678387
CID 16678387

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole (CID 70572597) is 3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole is C=CCn1cnc(-c2ccccc2Cl)n1.
What is the InChIKey of 3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole?
The InChIKey is BDQDYGNPYYYFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3/c1-2-7-15-8-13-11(14-15)9-5-3-4-6-10(9)12/h2-6,8H,1,7H2.
What are the key properties of 3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole?
3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole has a molecular weight of 219.68 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 70572597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).