3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid

C16H10F3N3O2 — CID 58156582

IUPAC3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cc(-c3cccc(C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C16H10F3N3O2/c17-16(18,19)12-5-1-3-10(7-12)14-9-22(21-20-14)13-6-2-4-11(8-13)15(23)24/h1-9H,(H,23,24)
InChIKeyOYDWKQLUMLYSAN-UHFFFAOYSA-N
MW333.27 g/mol
LogP3.65
Rot. Bonds3

About 3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid

3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (PubChem CID 58156582) has the molecular formula C16H10F3N3O2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
PubChem CID58156582
Molecular FormulaC16H10F3N3O2
Molecular Weight333.27 g/mol
Exact Mass333.07
IUPAC Name3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cc(-c3cccc(C(F)(F)F)c3)nn2)c1
InChIInChI=1S/C16H10F3N3O2/c17-16(18,19)12-5-1-3-10(7-12)14-9-22(21-20-14)13-6-2-4-11(8-13)15(23)24/h1-9H,(H,23,24)
InChIKeyOYDWKQLUMLYSAN-UHFFFAOYSA-N
XLogP3.65
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (CID 58156582) is 3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2cc(-c3cccc(C(F)(F)F)c3)nn2)c1.
What is the InChIKey of 3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The InChIKey is OYDWKQLUMLYSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O2/c17-16(18,19)12-5-1-3-10(7-12)14-9-22(21-20-14)13-6-2-4-11(8-13)15(23)24/h1-9H,(H,23,24).
What are the key properties of 3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid has a molecular weight of 333.27 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 58156582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).