1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

C11H8ClN3O — CID 3007372

IUPAC1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESC=C(C(=O)c1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C11H8ClN3O/c1-8(15-7-13-6-14-15)11(16)9-2-4-10(12)5-3-9/h2-7H,1H2
InChIKeyVCRNAYLEZMGAHK-UHFFFAOYSA-N
MW233.66 g/mol
LogP2.29
Rot. Bonds3

About 1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (PubChem CID 3007372) has the molecular formula C11H8ClN3O and a molecular weight of 233.66 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
PubChem CID3007372
Molecular FormulaC11H8ClN3O
Molecular Weight233.66 g/mol
Exact Mass233.04
IUPAC Name1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESC=C(C(=O)c1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C11H8ClN3O/c1-8(15-7-13-6-14-15)11(16)9-2-4-10(12)5-3-9/h2-7H,1H2
InChIKeyVCRNAYLEZMGAHK-UHFFFAOYSA-N
XLogP2.29
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.66
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one 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)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (CID 3007372) is 1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is C=C(C(=O)c1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The InChIKey is VCRNAYLEZMGAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O/c1-8(15-7-13-6-14-15)11(16)9-2-4-10(12)5-3-9/h2-7H,1H2.
What are the key properties of 1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one has a molecular weight of 233.66 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 3007372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).