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

C18H15N3O — CID 162660950

IUPAC(E)-2-methyl-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one
SMILESC/C(=C\c1cnn(-c2ccccc2)n1)C(=O)c1ccccc1
InChIInChI=1S/C18H15N3O/c1-14(18(22)15-8-4-2-5-9-15)12-16-13-19-21(20-16)17-10-6-3-7-11-17/h2-13H,1H3/b14-12+
InChIKeyDYUWALQVTBLRLS-WYMLVPIESA-N
MW289.34 g/mol
LogP3.55
Rot. Bonds4

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

(E)-2-methyl-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one (PubChem CID 162660950) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is (E)-2-methyl-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-methyl-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one
PubChem CID162660950
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name(E)-2-methyl-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one
SMILESC/C(=C\c1cnn(-c2ccccc2)n1)C(=O)c1ccccc1
InChIInChI=1S/C18H15N3O/c1-14(18(22)15-8-4-2-5-9-15)12-16-13-19-21(20-16)17-10-6-3-7-11-17/h2-13H,1H3/b14-12+
InChIKeyDYUWALQVTBLRLS-WYMLVPIESA-N
XLogP3.55
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.55
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)-2-methyl-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-2-methyl-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one (CID 162660950) is (E)-2-methyl-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-methyl-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-2-methyl-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one is C/C(=C\c1cnn(-c2ccccc2)n1)C(=O)c1ccccc1.
What is the InChIKey of (E)-2-methyl-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one?
The InChIKey is DYUWALQVTBLRLS-WYMLVPIESA-N. The full InChI is InChI=1S/C18H15N3O/c1-14(18(22)15-8-4-2-5-9-15)12-16-13-19-21(20-16)17-10-6-3-7-11-17/h2-13H,1H3/b14-12+.
What are the key properties of (E)-2-methyl-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one?
(E)-2-methyl-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one has a molecular weight of 289.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-1-phenyl-3-(2-phenyltriazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 162660950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).