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

C13H11ClF3N3O4 — CID 58011686

IUPAC2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O
InChIInChI=1S/C13H11ClF3N3O4/c14-8-3-1-7(2-4-8)11-18-20(6-10(22)23)12(24)19(11)5-9(21)13(15,16)17/h1-4,9,21H,5-6H2,(H,22,23)
InChIKeyPJCXBCZCEDXLOM-UHFFFAOYSA-N
MW365.70 g/mol
LogP1.37
Rot. Bonds5

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

2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetic acid (PubChem CID 58011686) has the molecular formula C13H11ClF3N3O4 and a molecular weight of 365.70 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetic acid
PubChem CID58011686
Molecular FormulaC13H11ClF3N3O4
Molecular Weight365.70 g/mol
Exact Mass365.04
IUPAC Name2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O
InChIInChI=1S/C13H11ClF3N3O4/c14-8-3-1-7(2-4-8)11-18-20(6-10(22)23)12(24)19(11)5-9(21)13(15,16)17/h1-4,9,21H,5-6H2,(H,22,23)
InChIKeyPJCXBCZCEDXLOM-UHFFFAOYSA-N
XLogP1.37
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.70
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetic acid (CID 58011686) is 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetic acid is O=C(O)Cn1nc(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is PJCXBCZCEDXLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O4/c14-8-3-1-7(2-4-8)11-18-20(6-10(22)23)12(24)19(11)5-9(21)13(15,16)17/h1-4,9,21H,5-6H2,(H,22,23).
What are the key properties of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetic acid?
2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 365.70 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 58011686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).