1-(2,4-difluorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

C17H11F2N3O — CID 90719233

IUPAC1-(2,4-difluorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESO=C(C(=Cc1ccccc1)n1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C17H11F2N3O/c18-13-6-7-14(15(19)9-13)17(23)16(22-11-20-10-21-22)8-12-4-2-1-3-5-12/h1-11H
InChIKeyXPXGVLISBYDXBZ-UHFFFAOYSA-N
MW311.29 g/mol
LogP3.44
Rot. Bonds4

About 1-(2,4-difluorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

1-(2,4-difluorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (PubChem CID 90719233) has the molecular formula C17H11F2N3O and a molecular weight of 311.29 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
PubChem CID90719233
Molecular FormulaC17H11F2N3O
Molecular Weight311.29 g/mol
Exact Mass311.09
IUPAC Name1-(2,4-difluorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESO=C(C(=Cc1ccccc1)n1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C17H11F2N3O/c18-13-6-7-14(15(19)9-13)17(23)16(22-11-20-10-21-22)8-12-4-2-1-3-5-12/h1-11H
InChIKeyXPXGVLISBYDXBZ-UHFFFAOYSA-N
XLogP3.44
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 53.44
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

(E)-1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 141189353
1-(4-fluoro-2-pyrrolidin-1-ylphenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 123544967
(Z)-1-(4-fluorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 12881684
(Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 7218890
(Z)-3-(3-bromophenyl)-1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 15396688
(Z)-1-(4-fluorophenyl)-3-phenyl-2-pyrazol-1-ylprop-2-en-1-one
CID 178068038
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 4617419
1-(4-chlorophenyl)-4-methyl-4-phenyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 70481580
(2,4-difluorophenyl)-[1-(1,2,4-triazol-1-yl)cyclopropyl]methanone
CID 139082217
1-[2-(2,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,4-triazole
CID 54170362
(Z)-3-(6-fluoroindazol-1-yl)-4-phenylbut-3-en-2-one
CID 178067995
[1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)prop-1-en-2-yl] acetate
CID 67818506

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(2,4-difluorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (CID 90719233) is 1-(2,4-difluorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is O=C(C(=Cc1ccccc1)n1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The InChIKey is XPXGVLISBYDXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N3O/c18-13-6-7-14(15(19)9-13)17(23)16(22-11-20-10-21-22)8-12-4-2-1-3-5-12/h1-11H.
What are the key properties of 1-(2,4-difluorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
1-(2,4-difluorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one has a molecular weight of 311.29 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 90719233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).