1-phenyl-3-(1-phenyltriazol-4-yl)prop-2-en-1-one

C17H13N3O — CID 2748661

IUPAC1-phenyl-3-(1-phenyltriazol-4-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cn(-c2ccccc2)nn1)c1ccccc1
InChIInChI=1S/C17H13N3O/c21-17(14-7-3-1-4-8-14)12-11-15-13-20(19-18-15)16-9-5-2-6-10-16/h1-13H
InChIKeyQMLDAMFADOICFO-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.16
Rot. Bonds4

About 1-phenyl-3-(1-phenyltriazol-4-yl)prop-2-en-1-one

1-phenyl-3-(1-phenyltriazol-4-yl)prop-2-en-1-one (PubChem CID 2748661) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-phenyl-3-(1-phenyltriazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-phenyl-3-(1-phenyltriazol-4-yl)prop-2-en-1-one
PubChem CID2748661
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name1-phenyl-3-(1-phenyltriazol-4-yl)prop-2-en-1-one
SMILESO=C(C=Cc1cn(-c2ccccc2)nn1)c1ccccc1
InChIInChI=1S/C17H13N3O/c21-17(14-7-3-1-4-8-14)12-11-15-13-20(19-18-15)16-9-5-2-6-10-16/h1-13H
InChIKeyQMLDAMFADOICFO-UHFFFAOYSA-N
XLogP3.16
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.16
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
(E)-3-(1-benzyltriazol-4-yl)-1-phenylprop-2-en-1-one
CID 154884212
4-[4-[(1E)-3-fluoropenta-1,3-dienyl]triazol-1-yl]benzoic acid
CID 143557073
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
(E)-3-(2-ethoxyphenyl)-1-(1-phenyltriazol-4-yl)prop-2-en-1-one
CID 75379756
(E)-1-(3-hydroxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9033178
ethane;(E)-1-phenyl-3-pyridin-2-ylprop-2-en-1-one
CID 91594762
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
(E)-1-(4-bromophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9026830
1-phenyltriazole-4-carbaldehyde;prop-1-ene
CID 174935939
4-(4-formyltriazol-1-yl)benzoic acid
CID 87756439

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(1-phenyltriazol-4-yl)prop-2-en-1-one?
The IUPAC name of 1-phenyl-3-(1-phenyltriazol-4-yl)prop-2-en-1-one (CID 2748661) is 1-phenyl-3-(1-phenyltriazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-phenyl-3-(1-phenyltriazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-phenyl-3-(1-phenyltriazol-4-yl)prop-2-en-1-one is O=C(C=Cc1cn(-c2ccccc2)nn1)c1ccccc1.
What is the InChIKey of 1-phenyl-3-(1-phenyltriazol-4-yl)prop-2-en-1-one?
The InChIKey is QMLDAMFADOICFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c21-17(14-7-3-1-4-8-14)12-11-15-13-20(19-18-15)16-9-5-2-6-10-16/h1-13H.
What are the key properties of 1-phenyl-3-(1-phenyltriazol-4-yl)prop-2-en-1-one?
1-phenyl-3-(1-phenyltriazol-4-yl)prop-2-en-1-one has a molecular weight of 275.31 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(1-phenyltriazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 2748661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).