4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzoic acid

C14H8F3N3O2 — CID 58119001

IUPAC4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1
InChIInChI=1S/C14H8F3N3O2/c15-14(16,17)13-19-18-11-6-5-10(7-20(11)13)8-1-3-9(4-2-8)12(21)22/h1-7H,(H,21,22)
InChIKeyKXBHDSMVZOLFBC-UHFFFAOYSA-N
MW307.23 g/mol
LogP3.11
Rot. Bonds2

About 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzoic acid

4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzoic acid (PubChem CID 58119001) has the molecular formula C14H8F3N3O2 and a molecular weight of 307.23 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzoic acid
PubChem CID58119001
Molecular FormulaC14H8F3N3O2
Molecular Weight307.23 g/mol
Exact Mass307.06
IUPAC Name4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1
InChIInChI=1S/C14H8F3N3O2/c15-14(16,17)13-19-18-11-6-5-10(7-20(11)13)8-1-3-9(4-2-8)12(21)22/h1-7H,(H,21,22)
InChIKeyKXBHDSMVZOLFBC-UHFFFAOYSA-N
XLogP3.11
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzoic acid?
The IUPAC name of 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzoic acid (CID 58119001) is 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzoic acid.
What is the SMILES notation for 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzoic acid?
The canonical SMILES for 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzoic acid is O=C(O)c1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1.
What is the InChIKey of 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzoic acid?
The InChIKey is KXBHDSMVZOLFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O2/c15-14(16,17)13-19-18-11-6-5-10(7-20(11)13)8-1-3-9(4-2-8)12(21)22/h1-7H,(H,21,22).
What are the key properties of 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzoic acid?
4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzoic acid has a molecular weight of 307.23 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]benzoic acid is sourced from PubChem (CID 58119001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).