(E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one

C18H15N3O — CID 154884212

IUPAC(E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)c1ccccc1
InChIInChI=1S/C18H15N3O/c22-18(16-9-5-2-6-10-16)12-11-17-14-21(20-19-17)13-15-7-3-1-4-8-15/h1-12,14H,13H2/b12-11+
InChIKeyKERPYHWFGASTSA-VAWYXSNFSA-N
MW289.34 g/mol
LogP3.22
Rot. Bonds5

About (E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one

(E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one (PubChem CID 154884212) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
PubChem CID154884212
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nn1)c1ccccc1
InChIInChI=1S/C18H15N3O/c22-18(16-9-5-2-6-10-16)12-11-17-14-21(20-19-17)13-15-7-3-1-4-8-15/h1-12,14H,13H2/b12-11+
InChIKeyKERPYHWFGASTSA-VAWYXSNFSA-N
XLogP3.22
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.22
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

3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 171149279
(Z)-3-(1-benzyltriazol-4-yl)prop-2-enal
CID 25323162
1-phenyl-3-(1-phenyltriazol-4-yl)prop-2-en-1-one
CID 2748661
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320
(E)-3-(1-benzyltriazol-4-yl)-N-(4-methylphenyl)prop-2-enamide
CID 9071736
(E)-3-(1-benzyltriazol-4-yl)-N-pentan-2-ylprop-2-enamide
CID 17417147
(E)-3-(1-benzyltriazol-4-yl)-N-(2,6-diethylphenyl)prop-2-enamide
CID 26692197
(E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 26688818
(E)-3-(1-benzyltriazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092947
(E)-3-(1-benzyltriazol-4-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]prop-2-enamide
CID 24503428
(NZ)-N-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enylidene]hydroxylamine
CID 7130902
(E)-N-benzyl-3-(1-benzyltriazol-4-yl)-N-pyridin-2-ylprop-2-enamide
CID 17471292

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one (CID 154884212) is (E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one is O=C(/C=C/c1cn(Cc2ccccc2)nn1)c1ccccc1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one?
The InChIKey is KERPYHWFGASTSA-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H15N3O/c22-18(16-9-5-2-6-10-16)12-11-17-14-21(20-19-17)13-15-7-3-1-4-8-15/h1-12,14H,13H2/b12-11+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one?
(E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one has a molecular weight of 289.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 154884212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).