[1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)prop-1-en-2-yl] acetate

C13H11F2N3O2 — CID 67818506

IUPAC[1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)prop-1-en-2-yl] acetate
SMILESCC(=O)OC(=Cc1ccc(F)cc1F)Cn1cncn1
InChIInChI=1S/C13H11F2N3O2/c1-9(19)20-12(6-18-8-16-7-17-18)4-10-2-3-11(14)5-13(10)15/h2-5,7-8H,6H2,1H3
InChIKeyGEUCFWOBPLNPJI-UHFFFAOYSA-N
MW279.25 g/mol
LogP2.16
Rot. Bonds4

About [1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)prop-1-en-2-yl] acetate

[1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)prop-1-en-2-yl] acetate (PubChem CID 67818506) has the molecular formula C13H11F2N3O2 and a molecular weight of 279.25 g/mol. Its IUPAC name is [1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)prop-1-en-2-yl] acetate.

Molecular Properties

Compound Name[1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)prop-1-en-2-yl] acetate
PubChem CID67818506
Molecular FormulaC13H11F2N3O2
Molecular Weight279.25 g/mol
Exact Mass279.08
IUPAC Name[1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)prop-1-en-2-yl] acetate
SMILESCC(=O)OC(=Cc1ccc(F)cc1F)Cn1cncn1
InChIInChI=1S/C13H11F2N3O2/c1-9(19)20-12(6-18-8-16-7-17-18)4-10-2-3-11(14)5-13(10)15/h2-5,7-8H,6H2,1H3
InChIKeyGEUCFWOBPLNPJI-UHFFFAOYSA-N
XLogP2.16
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enyl]-1,2,4-triazole
CID 54170362
(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977
[2-acetyloxy-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propyl] acetate
CID 21459695
[(2R)-2-(2,4-difluorophenyl)-3-sulfonyl-1-(1,2,4-triazol-1-yl)butan-2-yl] acetate
CID 10089691
(E)-1-(2,4-difluorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 141189353
(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enoic acid
CID 22292345
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
1-(2,4-difluorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 90719233
1-[2-(2,4-difluorophenyl)ethyl]-1,2,4-triazole
CID 70517867
1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone
CID 86702265
1-[2-(2,4-difluorophenyl)-2-methoxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
CID 90757078
1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;methane
CID 159552172

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)prop-1-en-2-yl] acetate?
The IUPAC name of [1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)prop-1-en-2-yl] acetate (CID 67818506) is [1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)prop-1-en-2-yl] acetate.
What is the SMILES notation for [1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)prop-1-en-2-yl] acetate?
The canonical SMILES for [1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)prop-1-en-2-yl] acetate is CC(=O)OC(=Cc1ccc(F)cc1F)Cn1cncn1.
What is the InChIKey of [1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)prop-1-en-2-yl] acetate?
The InChIKey is GEUCFWOBPLNPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O2/c1-9(19)20-12(6-18-8-16-7-17-18)4-10-2-3-11(14)5-13(10)15/h2-5,7-8H,6H2,1H3.
What are the key properties of [1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)prop-1-en-2-yl] acetate?
[1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)prop-1-en-2-yl] acetate has a molecular weight of 279.25 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)prop-1-en-2-yl] acetate is sourced from PubChem (CID 67818506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).