4-[5-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzoic acid

C16H9ClF3N3O2 — CID 164863187

IUPAC4-[5-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2n[nH]c(-c3cc(C(F)(F)F)ccc3Cl)n2)cc1
InChIInChI=1S/C16H9ClF3N3O2/c17-12-6-5-10(16(18,19)20)7-11(12)14-21-13(22-23-14)8-1-3-9(4-2-8)15(24)25/h1-7H,(H,24,25)(H,21,22,23)
InChIKeyLSCPHGCAZJDLFU-UHFFFAOYSA-N
MW367.71 g/mol
LogP4.51
Rot. Bonds3

About 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzoic acid

4-[5-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzoic acid (PubChem CID 164863187) has the molecular formula C16H9ClF3N3O2 and a molecular weight of 367.71 g/mol. Its IUPAC name is 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzoic acid
PubChem CID164863187
Molecular FormulaC16H9ClF3N3O2
Molecular Weight367.71 g/mol
Exact Mass367.03
IUPAC Name4-[5-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2n[nH]c(-c3cc(C(F)(F)F)ccc3Cl)n2)cc1
InChIInChI=1S/C16H9ClF3N3O2/c17-12-6-5-10(16(18,19)20)7-11(12)14-21-13(22-23-14)8-1-3-9(4-2-8)15(24)25/h1-7H,(H,24,25)(H,21,22,23)
InChIKeyLSCPHGCAZJDLFU-UHFFFAOYSA-N
XLogP4.51
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.71
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzoic 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 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzoic acid (CID 164863187) is 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2n[nH]c(-c3cc(C(F)(F)F)ccc3Cl)n2)cc1.
What is the InChIKey of 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzoic acid?
The InChIKey is LSCPHGCAZJDLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N3O2/c17-12-6-5-10(16(18,19)20)7-11(12)14-21-13(22-23-14)8-1-3-9(4-2-8)15(24)25/h1-7H,(H,24,25)(H,21,22,23).
What are the key properties of 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzoic acid?
4-[5-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzoic acid has a molecular weight of 367.71 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-chloro-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]benzoic acid is sourced from PubChem (CID 164863187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).