(E)-4-(1-benzyl-5-prop-2-enyltriazol-4-yl)but-3-en-2-one

C16H17N3O — CID 141378137

IUPAC(E)-4-(1-benzyl-5-prop-2-enyltriazol-4-yl)but-3-en-2-one
SMILESC=CCc1c(/C=C/C(C)=O)nnn1Cc1ccccc1
InChIInChI=1S/C16H17N3O/c1-3-7-16-15(11-10-13(2)20)17-18-19(16)12-14-8-5-4-6-9-14/h3-6,8-11H,1,7,12H2,2H3/b11-10+
InChIKeyKWLHGGAQHXYYIM-ZHACJKMWSA-N
MW267.33 g/mol
LogP2.66
Rot. Bonds6

About (E)-4-(1-benzyl-5-prop-2-enyltriazol-4-yl)but-3-en-2-one

(E)-4-(1-benzyl-5-prop-2-enyltriazol-4-yl)but-3-en-2-one (PubChem CID 141378137) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is (E)-4-(1-benzyl-5-prop-2-enyltriazol-4-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(1-benzyl-5-prop-2-enyltriazol-4-yl)but-3-en-2-one
PubChem CID141378137
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name(E)-4-(1-benzyl-5-prop-2-enyltriazol-4-yl)but-3-en-2-one
SMILESC=CCc1c(/C=C/C(C)=O)nnn1Cc1ccccc1
InChIInChI=1S/C16H17N3O/c1-3-7-16-15(11-10-13(2)20)17-18-19(16)12-14-8-5-4-6-9-14/h3-6,8-11H,1,7,12H2,2H3/b11-10+
InChIKeyKWLHGGAQHXYYIM-ZHACJKMWSA-N
XLogP2.66
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-(1-benzyl-5-prop-2-enyltriazol-4-yl)but-3-en-2-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

1-benzyl-4-(3,5-dimethoxyphenyl)-5-prop-2-enyltriazole
CID 154722735
1-benzyl-4-cyclohexyl-5-prop-2-enyltriazole
CID 154722743
1-benzyl-5-[(4-chlorophenyl)methyl]triazole-4-carbaldehyde
CID 94943104
(3-benzyl-5-phenyltriazol-4-yl)methyl acetate
CID 138980861
1-benzyl-5-chlorotriazole-4-carbaldehyde
CID 13413902
1-(5-amino-1-benzyltriazol-4-yl)ethanone
CID 130018260
1-benzyl-5-methyl-4-prop-1-en-2-yltriazole
CID 134911995
2-methylprop-1-ene;prop-2-enylbenzene
CID 142174904
4-(1-benzylindol-3-yl)but-3-en-2-one
CID 2775547
1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 76543911
4-[[4-formyl-5-(methoxymethyl)triazol-1-yl]methyl]benzoic acid
CID 82203769
2-(3-benzyl-5-ethyltriazol-4-yl)ethanol
CID 127052472

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-benzyl-5-prop-2-enyltriazol-4-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(1-benzyl-5-prop-2-enyltriazol-4-yl)but-3-en-2-one (CID 141378137) is (E)-4-(1-benzyl-5-prop-2-enyltriazol-4-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(1-benzyl-5-prop-2-enyltriazol-4-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(1-benzyl-5-prop-2-enyltriazol-4-yl)but-3-en-2-one is C=CCc1c(/C=C/C(C)=O)nnn1Cc1ccccc1.
What is the InChIKey of (E)-4-(1-benzyl-5-prop-2-enyltriazol-4-yl)but-3-en-2-one?
The InChIKey is KWLHGGAQHXYYIM-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H17N3O/c1-3-7-16-15(11-10-13(2)20)17-18-19(16)12-14-8-5-4-6-9-14/h3-6,8-11H,1,7,12H2,2H3/b11-10+.
What are the key properties of (E)-4-(1-benzyl-5-prop-2-enyltriazol-4-yl)but-3-en-2-one?
(E)-4-(1-benzyl-5-prop-2-enyltriazol-4-yl)but-3-en-2-one has a molecular weight of 267.33 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-benzyl-5-prop-2-enyltriazol-4-yl)but-3-en-2-one is sourced from PubChem (CID 141378137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).