(E)-1,3-diphenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one

C17H13N3O — CID 7350090

IUPAC(E)-1,3-diphenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C(\c1ccccc1)n1cncn1)c1ccccc1
InChIInChI=1S/C17H13N3O/c21-17(15-9-5-2-6-10-15)11-16(20-13-18-12-19-20)14-7-3-1-4-8-14/h1-13H/b16-11+
InChIKeyOVIZZCYKCQXXIQ-LFIBNONCSA-N
MW275.31 g/mol
LogP3.05
Rot. Bonds4

About (E)-1,3-diphenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one

(E)-1,3-diphenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one (PubChem CID 7350090) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is (E)-1,3-diphenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-diphenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one
PubChem CID7350090
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name(E)-1,3-diphenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C(\c1ccccc1)n1cncn1)c1ccccc1
InChIInChI=1S/C17H13N3O/c21-17(15-9-5-2-6-10-15)11-16(20-13-18-12-19-20)14-7-3-1-4-8-14/h1-13H/b16-11+
InChIKeyOVIZZCYKCQXXIQ-LFIBNONCSA-N
XLogP3.05
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 ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of (E)-1,3-diphenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-1,3-diphenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one (CID 7350090) is (E)-1,3-diphenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1,3-diphenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1,3-diphenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one is O=C(/C=C(\c1ccccc1)n1cncn1)c1ccccc1.
What is the InChIKey of (E)-1,3-diphenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The InChIKey is OVIZZCYKCQXXIQ-LFIBNONCSA-N. The full InChI is InChI=1S/C17H13N3O/c21-17(15-9-5-2-6-10-15)11-16(20-13-18-12-19-20)14-7-3-1-4-8-14/h1-13H/b16-11+.
What are the key properties of (E)-1,3-diphenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one?
(E)-1,3-diphenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one has a molecular weight of 275.31 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-diphenyl-3-(1,2,4-triazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 7350090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).