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

C19H14F3N3O — CID 162642855

IUPAC(E)-2-methyl-3-(2-phenyltriazol-4-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESC/C(=C\c1cnn(-c2ccccc2)n1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14F3N3O/c1-13(18(26)14-7-9-15(10-8-14)19(20,21)22)11-16-12-23-25(24-16)17-5-3-2-4-6-17/h2-12H,1H3/b13-11+
InChIKeyOBGSAIAUTOHWJX-ACCUITESSA-N
MW357.34 g/mol
LogP4.57
Rot. Bonds4

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

(E)-2-methyl-3-(2-phenyltriazol-4-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 162642855) has the molecular formula C19H14F3N3O and a molecular weight of 357.34 g/mol. Its IUPAC name is (E)-2-methyl-3-(2-phenyltriazol-4-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-methyl-3-(2-phenyltriazol-4-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID162642855
Molecular FormulaC19H14F3N3O
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC Name(E)-2-methyl-3-(2-phenyltriazol-4-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESC/C(=C\c1cnn(-c2ccccc2)n1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14F3N3O/c1-13(18(26)14-7-9-15(10-8-14)19(20,21)22)11-16-12-23-25(24-16)17-5-3-2-4-6-17/h2-12H,1H3/b13-11+
InChIKeyOBGSAIAUTOHWJX-ACCUITESSA-N
XLogP4.57
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 54.57
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-3-(2-phenyltriazol-4-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-2-methyl-3-(2-phenyltriazol-4-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 162642855) is (E)-2-methyl-3-(2-phenyltriazol-4-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-2-methyl-3-(2-phenyltriazol-4-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-2-methyl-3-(2-phenyltriazol-4-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is C/C(=C\c1cnn(-c2ccccc2)n1)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-2-methyl-3-(2-phenyltriazol-4-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is OBGSAIAUTOHWJX-ACCUITESSA-N. The full InChI is InChI=1S/C19H14F3N3O/c1-13(18(26)14-7-9-15(10-8-14)19(20,21)22)11-16-12-23-25(24-16)17-5-3-2-4-6-17/h2-12H,1H3/b13-11+.
What are the key properties of (E)-2-methyl-3-(2-phenyltriazol-4-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-2-methyl-3-(2-phenyltriazol-4-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 357.34 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(2-phenyltriazol-4-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 162642855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).