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

C12H9ClF3N3O3 — CID 58012002

IUPAC2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2ccc(Cl)cc2)n(CC(F)(F)F)c1=O
InChIInChI=1S/C12H9ClF3N3O3/c13-8-3-1-7(2-4-8)10-17-19(5-9(20)21)11(22)18(10)6-12(14,15)16/h1-4H,5-6H2,(H,20,21)
InChIKeyRDOJCZRPXQAJKS-UHFFFAOYSA-N
MW335.67 g/mol
LogP2.01
Rot. Bonds4

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

2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid (PubChem CID 58012002) has the molecular formula C12H9ClF3N3O3 and a molecular weight of 335.67 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid
PubChem CID58012002
Molecular FormulaC12H9ClF3N3O3
Molecular Weight335.67 g/mol
Exact Mass335.03
IUPAC Name2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2ccc(Cl)cc2)n(CC(F)(F)F)c1=O
InChIInChI=1S/C12H9ClF3N3O3/c13-8-3-1-7(2-4-8)10-17-19(5-9(20)21)11(22)18(10)6-12(14,15)16/h1-4H,5-6H2,(H,20,21)
InChIKeyRDOJCZRPXQAJKS-UHFFFAOYSA-N
XLogP2.01
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.67
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid (CID 58012002) is 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid is O=C(O)Cn1nc(-c2ccc(Cl)cc2)n(CC(F)(F)F)c1=O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is RDOJCZRPXQAJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O3/c13-8-3-1-7(2-4-8)10-17-19(5-9(20)21)11(22)18(10)6-12(14,15)16/h1-4H,5-6H2,(H,20,21).
What are the key properties of 2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid?
2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 335.67 g/mol, XLogP of 2.01, 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-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 58012002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).