2-[3-ethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]acetic acid

C13H12F3N3O3 — CID 15085469

IUPAC2-[3-ethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]acetic acid
SMILESCCc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n1CC(=O)O
InChIInChI=1S/C13H12F3N3O3/c1-2-10-17-19(12(22)18(10)7-11(20)21)9-5-3-4-8(6-9)13(14,15)16/h3-6H,2,7H2,1H3,(H,20,21)
InChIKeyHTRBRYZAFISPFK-UHFFFAOYSA-N
MW315.25 g/mol
LogP1.70
Rot. Bonds4

About 2-[3-ethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]acetic acid

2-[3-ethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]acetic acid (PubChem CID 15085469) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is 2-[3-ethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-ethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]acetic acid
PubChem CID15085469
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Name2-[3-ethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]acetic acid
SMILESCCc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n1CC(=O)O
InChIInChI=1S/C13H12F3N3O3/c1-2-10-17-19(12(22)18(10)7-11(20)21)9-5-3-4-8(6-9)13(14,15)16/h3-6H,2,7H2,1H3,(H,20,21)
InChIKeyHTRBRYZAFISPFK-UHFFFAOYSA-N
XLogP1.70
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetate
CID 1473435
2,5-Diethyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
CID 172444079
5-Ethyl-2-methyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
CID 172453856
4-[4-Fluoro-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1,2,4-triazol-3-one
CID 172457710
methyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]propanoate
CID 3699470
3-(Hydroxymethyl)-4-isopropyl-1-(4-(trifluoromethyl)phenyl)-1H-1,2,4-triazol-5(4H)-one
CID 53421537
CID 58466009
CID 58466009
5-(Hydroxymethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
CID 58580466
4-Isopropyl-5-oxo-1-(4-trifluoromethyl-phenyl)-4,5-dihydro-1H-[1,2,4]triazole-3-carbaldehyde
CID 59287406
5-Ethyl-4-methyl-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
CID 68217278
N-ethyl-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]acetamide
CID 70516275
N-propyl-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]acetamide
CID 70516276

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]acetic acid?
The IUPAC name of 2-[3-ethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]acetic acid (CID 15085469) is 2-[3-ethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-ethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-ethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]acetic acid is CCc1nn(-c2cccc(C(F)(F)F)c2)c(=O)n1CC(=O)O.
What is the InChIKey of 2-[3-ethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]acetic acid?
The InChIKey is HTRBRYZAFISPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c1-2-10-17-19(12(22)18(10)7-11(20)21)9-5-3-4-8(6-9)13(14,15)16/h3-6H,2,7H2,1H3,(H,20,21).
What are the key properties of 2-[3-ethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]acetic acid?
2-[3-ethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]acetic acid has a molecular weight of 315.25 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]acetic acid is sourced from PubChem (CID 15085469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).