2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoroprop-1-enyl)-1,2,4-triazol-1-yl]acetic acid

C13H9ClF3N3O3 — CID 66778393

IUPAC2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoroprop-1-enyl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2ccc(Cl)cc2)n(C=CC(F)(F)F)c1=O
InChIInChI=1S/C13H9ClF3N3O3/c14-9-3-1-8(2-4-9)11-18-20(7-10(21)22)12(23)19(11)6-5-13(15,16)17/h1-6H,7H2,(H,21,22)
InChIKeyJEAOFRCRXCGVBG-UHFFFAOYSA-N
MW347.68 g/mol
LogP2.48
Rot. Bonds4

About 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoroprop-1-enyl)-1,2,4-triazol-1-yl]acetic acid

2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoroprop-1-enyl)-1,2,4-triazol-1-yl]acetic acid (PubChem CID 66778393) has the molecular formula C13H9ClF3N3O3 and a molecular weight of 347.68 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoroprop-1-enyl)-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoroprop-1-enyl)-1,2,4-triazol-1-yl]acetic acid
PubChem CID66778393
Molecular FormulaC13H9ClF3N3O3
Molecular Weight347.68 g/mol
Exact Mass347.03
IUPAC Name2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoroprop-1-enyl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2ccc(Cl)cc2)n(C=CC(F)(F)F)c1=O
InChIInChI=1S/C13H9ClF3N3O3/c14-9-3-1-8(2-4-9)11-18-20(7-10(21)22)12(23)19(11)6-5-13(15,16)17/h1-6H,7H2,(H,21,22)
InChIKeyJEAOFRCRXCGVBG-UHFFFAOYSA-N
XLogP2.48
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.68
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-chlorophenyl)-3-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate
CID 66635656
2-[[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-(2,3-dichlorophenyl)acetyl]amino]-2-methylpropanamide
CID 87160646
N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]-4-oxo-2-[2-(trifluoromethyl)phenyl]pentanamide
CID 161499108
N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]-2-(2,3-dichlorophenyl)-4-oxopentanamide
CID 157363028
(Z)-3-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl]-1,2,4-triazol-4-yl]prop-2-enoic acid
CID 58012261
2-[3-(4-chlorophenyl)-5-oxo-4-prop-1-enyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 68862724
methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[2-(trifluoromethyl)but-3-ynyl]-1,2,4-triazol-1-yl]acetate
CID 162575617
2-[3-(4-chlorophenyl)-4-(3,3-difluorobutyl)-5-oxo-1,2,4-triazol-1-yl]acetohydrazide
CID 145075298
2-(3-amino-2-oxopropyl)-5-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxybutyl]-1,2,4-triazol-3-one
CID 158445086
methyl 2-[3-(4-chlorophenyl)-4-(2,2-dimethylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate
CID 58012025
2-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]acetic acid
CID 55170882
2-[3-(4-chlorophenyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58012255

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoroprop-1-enyl)-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoroprop-1-enyl)-1,2,4-triazol-1-yl]acetic acid (CID 66778393) is 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoroprop-1-enyl)-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoroprop-1-enyl)-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoroprop-1-enyl)-1,2,4-triazol-1-yl]acetic acid is O=C(O)Cn1nc(-c2ccc(Cl)cc2)n(C=CC(F)(F)F)c1=O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoroprop-1-enyl)-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is JEAOFRCRXCGVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O3/c14-9-3-1-8(2-4-9)11-18-20(7-10(21)22)12(23)19(11)6-5-13(15,16)17/h1-6H,7H2,(H,21,22).
What are the key properties of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoroprop-1-enyl)-1,2,4-triazol-1-yl]acetic acid?
2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoroprop-1-enyl)-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 347.68 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoroprop-1-enyl)-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 66778393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).