(E)-4-[1-(3-phenylprop-2-enyl)triazol-4-yl]but-3-en-2-one

C15H15N3O — CID 141378131

IUPAC(E)-4-[1-(3-phenylprop-2-enyl)triazol-4-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cn(CC=Cc2ccccc2)nn1
InChIInChI=1S/C15H15N3O/c1-13(19)9-10-15-12-18(17-16-15)11-5-8-14-6-3-2-4-7-14/h2-10,12H,11H2,1H3/b8-5?,10-9+
InChIKeyUGTSLXMSJQYMLS-SSJUCLBWSA-N
MW253.31 g/mol
LogP2.59
Rot. Bonds5

About (E)-4-[1-(3-phenylprop-2-enyl)triazol-4-yl]but-3-en-2-one

(E)-4-[1-(3-phenylprop-2-enyl)triazol-4-yl]but-3-en-2-one (PubChem CID 141378131) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is (E)-4-[1-(3-phenylprop-2-enyl)triazol-4-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[1-(3-phenylprop-2-enyl)triazol-4-yl]but-3-en-2-one
PubChem CID141378131
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name(E)-4-[1-(3-phenylprop-2-enyl)triazol-4-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cn(CC=Cc2ccccc2)nn1
InChIInChI=1S/C15H15N3O/c1-13(19)9-10-15-12-18(17-16-15)11-5-8-14-6-3-2-4-7-14/h2-10,12H,11H2,1H3/b8-5?,10-9+
InChIKeyUGTSLXMSJQYMLS-SSJUCLBWSA-N
XLogP2.59
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]but-3-en-2-one
CID 157139624
3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 171149279
(E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 154884212
(E)-N-hydroxy-3-[1-(3-phenylpropyl)triazol-4-yl]prop-2-enamide
CID 135903294
(E)-5-[(E)-3-phenylprop-2-enoxy]pent-3-en-2-one
CID 11310468
N-[(1S)-1-naphthalen-1-ylethyl]-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide
CID 42158735
N-[[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]methyl]-N-methyl-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide
CID 95725024
(2E,6Z)-7-phenylhepta-2,6-dienoyl chloride
CID 88613948
(2E,6Z)-7-phenylhepta-2,6-dienamide
CID 70372296
N-methyl-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide
CID 25385733
N-methyl-1-[(E)-3-phenylprop-2-enyl]-N-[(1S)-1-pyrimidin-4-ylethyl]triazole-4-carboxamide
CID 95708163
N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-1-[(E)-3-phenylprop-2-enyl]triazole-4-carboxamide
CID 42592532

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-(3-phenylprop-2-enyl)triazol-4-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[1-(3-phenylprop-2-enyl)triazol-4-yl]but-3-en-2-one (CID 141378131) is (E)-4-[1-(3-phenylprop-2-enyl)triazol-4-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[1-(3-phenylprop-2-enyl)triazol-4-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[1-(3-phenylprop-2-enyl)triazol-4-yl]but-3-en-2-one is CC(=O)/C=C/c1cn(CC=Cc2ccccc2)nn1.
What is the InChIKey of (E)-4-[1-(3-phenylprop-2-enyl)triazol-4-yl]but-3-en-2-one?
The InChIKey is UGTSLXMSJQYMLS-SSJUCLBWSA-N. The full InChI is InChI=1S/C15H15N3O/c1-13(19)9-10-15-12-18(17-16-15)11-5-8-14-6-3-2-4-7-14/h2-10,12H,11H2,1H3/b8-5?,10-9+.
What are the key properties of (E)-4-[1-(3-phenylprop-2-enyl)triazol-4-yl]but-3-en-2-one?
(E)-4-[1-(3-phenylprop-2-enyl)triazol-4-yl]but-3-en-2-one has a molecular weight of 253.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(3-phenylprop-2-enyl)triazol-4-yl]but-3-en-2-one is sourced from PubChem (CID 141378131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).