5-oxo-4-(1,2,4-triazol-1-yl)-5-(2,4,6-trifluorophenyl)pentanoic acid

C13H10F3N3O3 — CID 142452914

IUPAC5-oxo-4-(1,2,4-triazol-1-yl)-5-(2,4,6-trifluorophenyl)pentanoic acid
SMILESO=C(O)CCC(C(=O)c1c(F)cc(F)cc1F)n1cncn1
InChIInChI=1S/C13H10F3N3O3/c14-7-3-8(15)12(9(16)4-7)13(22)10(1-2-11(20)21)19-6-17-5-18-19/h3-6,10H,1-2H2,(H,20,21)
InChIKeyMYQDPMAKMXRZPR-UHFFFAOYSA-N
MW313.24 g/mol
LogP1.98
Rot. Bonds6

About 5-oxo-4-(1,2,4-triazol-1-yl)-5-(2,4,6-trifluorophenyl)pentanoic acid

5-oxo-4-(1,2,4-triazol-1-yl)-5-(2,4,6-trifluorophenyl)pentanoic acid (PubChem CID 142452914) has the molecular formula C13H10F3N3O3 and a molecular weight of 313.24 g/mol. Its IUPAC name is 5-oxo-4-(1,2,4-triazol-1-yl)-5-(2,4,6-trifluorophenyl)pentanoic acid.

Molecular Properties

Compound Name5-oxo-4-(1,2,4-triazol-1-yl)-5-(2,4,6-trifluorophenyl)pentanoic acid
PubChem CID142452914
Molecular FormulaC13H10F3N3O3
Molecular Weight313.24 g/mol
Exact Mass313.07
IUPAC Name5-oxo-4-(1,2,4-triazol-1-yl)-5-(2,4,6-trifluorophenyl)pentanoic acid
SMILESO=C(O)CCC(C(=O)c1c(F)cc(F)cc1F)n1cncn1
InChIInChI=1S/C13H10F3N3O3/c14-7-3-8(15)12(9(16)4-7)13(22)10(1-2-11(20)21)19-6-17-5-18-19/h3-6,10H,1-2H2,(H,20,21)
InChIKeyMYQDPMAKMXRZPR-UHFFFAOYSA-N
XLogP1.98
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-oxo-4-(1,2,4-triazol-1-yl)-5-(2,4,6-trifluorophenyl)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-oxo-4-(1,2,4-triazol-1-yl)-5-(2,4,6-trifluorophenyl)pentanoic acid?
The IUPAC name of 5-oxo-4-(1,2,4-triazol-1-yl)-5-(2,4,6-trifluorophenyl)pentanoic acid (CID 142452914) is 5-oxo-4-(1,2,4-triazol-1-yl)-5-(2,4,6-trifluorophenyl)pentanoic acid.
What is the SMILES notation for 5-oxo-4-(1,2,4-triazol-1-yl)-5-(2,4,6-trifluorophenyl)pentanoic acid?
The canonical SMILES for 5-oxo-4-(1,2,4-triazol-1-yl)-5-(2,4,6-trifluorophenyl)pentanoic acid is O=C(O)CCC(C(=O)c1c(F)cc(F)cc1F)n1cncn1.
What is the InChIKey of 5-oxo-4-(1,2,4-triazol-1-yl)-5-(2,4,6-trifluorophenyl)pentanoic acid?
The InChIKey is MYQDPMAKMXRZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O3/c14-7-3-8(15)12(9(16)4-7)13(22)10(1-2-11(20)21)19-6-17-5-18-19/h3-6,10H,1-2H2,(H,20,21).
What are the key properties of 5-oxo-4-(1,2,4-triazol-1-yl)-5-(2,4,6-trifluorophenyl)pentanoic acid?
5-oxo-4-(1,2,4-triazol-1-yl)-5-(2,4,6-trifluorophenyl)pentanoic acid has a molecular weight of 313.24 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-4-(1,2,4-triazol-1-yl)-5-(2,4,6-trifluorophenyl)pentanoic acid is sourced from PubChem (CID 142452914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).