(Z)-1-(2,4-dichlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pent-2-en-1-one

C14H13Cl2N3O — CID 914761

IUPAC(Z)-1-(2,4-dichlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pent-2-en-1-one
SMILESCC(C)/C=C(/C(=O)c1ccc(Cl)cc1Cl)n1cncn1
InChIInChI=1S/C14H13Cl2N3O/c1-9(2)5-13(19-8-17-7-18-19)14(20)11-4-3-10(15)6-12(11)16/h3-9H,1-2H3/b13-5-
InChIKeyORSOXQDXRGYNED-ACAGNQJTSA-N
MW310.18 g/mol
LogP3.96
Rot. Bonds4

About (Z)-1-(2,4-dichlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pent-2-en-1-one

(Z)-1-(2,4-dichlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pent-2-en-1-one (PubChem CID 914761) has the molecular formula C14H13Cl2N3O and a molecular weight of 310.18 g/mol. Its IUPAC name is (Z)-1-(2,4-dichlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pent-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(2,4-dichlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pent-2-en-1-one
PubChem CID914761
Molecular FormulaC14H13Cl2N3O
Molecular Weight310.18 g/mol
Exact Mass309.04
IUPAC Name(Z)-1-(2,4-dichlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pent-2-en-1-one
SMILESCC(C)/C=C(/C(=O)c1ccc(Cl)cc1Cl)n1cncn1
InChIInChI=1S/C14H13Cl2N3O/c1-9(2)5-13(19-8-17-7-18-19)14(20)11-4-3-10(15)6-12(11)16/h3-9H,1-2H3/b13-5-
InChIKeyORSOXQDXRGYNED-ACAGNQJTSA-N
XLogP3.96
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-1-(2,4-dichlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pent-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 (Z)-1-(2,4-dichlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pent-2-en-1-one?
The IUPAC name of (Z)-1-(2,4-dichlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pent-2-en-1-one (CID 914761) is (Z)-1-(2,4-dichlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pent-2-en-1-one.
What is the SMILES notation for (Z)-1-(2,4-dichlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pent-2-en-1-one?
The canonical SMILES for (Z)-1-(2,4-dichlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pent-2-en-1-one is CC(C)/C=C(/C(=O)c1ccc(Cl)cc1Cl)n1cncn1.
What is the InChIKey of (Z)-1-(2,4-dichlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pent-2-en-1-one?
The InChIKey is ORSOXQDXRGYNED-ACAGNQJTSA-N. The full InChI is InChI=1S/C14H13Cl2N3O/c1-9(2)5-13(19-8-17-7-18-19)14(20)11-4-3-10(15)6-12(11)16/h3-9H,1-2H3/b13-5-.
What are the key properties of (Z)-1-(2,4-dichlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pent-2-en-1-one?
(Z)-1-(2,4-dichlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pent-2-en-1-one has a molecular weight of 310.18 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2,4-dichlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pent-2-en-1-one is sourced from PubChem (CID 914761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).