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

C17H13N3O — CID 15684752

IUPAC(E)-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cnn(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C17H13N3O/c21-17(14-7-3-1-4-8-14)12-11-15-13-18-20(19-15)16-9-5-2-6-10-16/h1-13H/b12-11+
InChIKeyIJVHETKZNIZKJQ-VAWYXSNFSA-N
MW275.31 g/mol
LogP3.16
Rot. Bonds4

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

(E)-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one (PubChem CID 15684752) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is (E)-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one
PubChem CID15684752
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name(E)-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cnn(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C17H13N3O/c21-17(14-7-3-1-4-8-14)12-11-15-13-18-20(19-15)16-9-5-2-6-10-16/h1-13H/b12-11+
InChIKeyIJVHETKZNIZKJQ-VAWYXSNFSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one (CID 15684752) is (E)-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one is O=C(/C=C/c1cnn(-c2ccccc2)n1)c1ccccc1.
What is the InChIKey of (E)-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one?
The InChIKey is IJVHETKZNIZKJQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H13N3O/c21-17(14-7-3-1-4-8-14)12-11-15-13-18-20(19-15)16-9-5-2-6-10-16/h1-13H/b12-11+.
What are the key properties of (E)-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one?
(E)-1-phenyl-3-(2-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 (E)-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 15684752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).