(E)-1-(3-phenyltriazol-4-yl)pent-2-en-1-one

C13H13N3O — CID 103454199

IUPAC(E)-1-(3-phenyltriazol-4-yl)pent-2-en-1-one
SMILESCC/C=C/C(=O)c1cnnn1-c1ccccc1
InChIInChI=1S/C13H13N3O/c1-2-3-9-13(17)12-10-14-15-16(12)11-7-5-4-6-8-11/h3-10H,2H2,1H3/b9-3+
InChIKeyDELVXTHQVWMLJR-YCRREMRBSA-N
MW227.27 g/mol
LogP2.42
Rot. Bonds4

About (E)-1-(3-phenyltriazol-4-yl)pent-2-en-1-one

(E)-1-(3-phenyltriazol-4-yl)pent-2-en-1-one (PubChem CID 103454199) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is (E)-1-(3-phenyltriazol-4-yl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-phenyltriazol-4-yl)pent-2-en-1-one
PubChem CID103454199
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name(E)-1-(3-phenyltriazol-4-yl)pent-2-en-1-one
SMILESCC/C=C/C(=O)c1cnnn1-c1ccccc1
InChIInChI=1S/C13H13N3O/c1-2-3-9-13(17)12-10-14-15-16(12)11-7-5-4-6-8-11/h3-10H,2H2,1H3/b9-3+
InChIKeyDELVXTHQVWMLJR-YCRREMRBSA-N
XLogP2.42
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-(3-phenyltriazol-4-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

Related Compounds

phenyl-(3-phenyltriazol-4-yl)methanone
CID 23266578
(3,5-dibromophenyl)-(3-phenyltriazol-4-yl)methanone
CID 107977415
2-(2-methylphenyl)-1-(3-phenyltriazol-4-yl)ethanone
CID 114685688
2-tert-butylsulfanyl-1-(3-phenyltriazol-4-yl)ethanone
CID 114685856
(4-aminophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691795
1-(3-phenyltriazol-4-yl)hexan-3-one
CID 114690267
2-methyl-2-(3-phenyltriazol-4-yl)propanoic acid
CID 114690024
(3-amino-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114691816
(6-methyl-2-pyridinyl)-(3-phenyltriazol-4-yl)methanone
CID 114685792
(2-methoxyphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685541
3-(3-ethoxyphenyl)triazole-4-carboxylic acid
CID 54967751
(3-fluoro-5-methylphenyl)-(3-phenyltriazol-4-yl)methanone
CID 114686118

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-phenyltriazol-4-yl)pent-2-en-1-one?
The IUPAC name of (E)-1-(3-phenyltriazol-4-yl)pent-2-en-1-one (CID 103454199) is (E)-1-(3-phenyltriazol-4-yl)pent-2-en-1-one.
What is the SMILES notation for (E)-1-(3-phenyltriazol-4-yl)pent-2-en-1-one?
The canonical SMILES for (E)-1-(3-phenyltriazol-4-yl)pent-2-en-1-one is CC/C=C/C(=O)c1cnnn1-c1ccccc1.
What is the InChIKey of (E)-1-(3-phenyltriazol-4-yl)pent-2-en-1-one?
The InChIKey is DELVXTHQVWMLJR-YCRREMRBSA-N. The full InChI is InChI=1S/C13H13N3O/c1-2-3-9-13(17)12-10-14-15-16(12)11-7-5-4-6-8-11/h3-10H,2H2,1H3/b9-3+.
What are the key properties of (E)-1-(3-phenyltriazol-4-yl)pent-2-en-1-one?
(E)-1-(3-phenyltriazol-4-yl)pent-2-en-1-one has a molecular weight of 227.27 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-phenyltriazol-4-yl)pent-2-en-1-one is sourced from PubChem (CID 103454199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).