3-[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoic acid

C20H13F3N4O2 — CID 67185480

IUPAC3-[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccn3nc(Nc4cccc(C(F)(F)F)c4)nc23)c1
InChIInChI=1S/C20H13F3N4O2/c21-20(22,23)14-6-2-7-15(11-14)24-19-25-17-16(8-3-9-27(17)26-19)12-4-1-5-13(10-12)18(28)29/h1-11H,(H,24,26)(H,28,29)
InChIKeyZBEVXGLUXPPWFA-UHFFFAOYSA-N
MW398.34 g/mol
LogP4.86
Rot. Bonds4

About 3-[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoic acid

3-[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoic acid (PubChem CID 67185480) has the molecular formula C20H13F3N4O2 and a molecular weight of 398.34 g/mol. Its IUPAC name is 3-[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoic acid
PubChem CID67185480
Molecular FormulaC20H13F3N4O2
Molecular Weight398.34 g/mol
Exact Mass398.10
IUPAC Name3-[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccn3nc(Nc4cccc(C(F)(F)F)c4)nc23)c1
InChIInChI=1S/C20H13F3N4O2/c21-20(22,23)14-6-2-7-15(11-14)24-19-25-17-16(8-3-9-27(17)26-19)12-4-1-5-13(10-12)18(28)29/h1-11H,(H,24,26)(H,28,29)
InChIKeyZBEVXGLUXPPWFA-UHFFFAOYSA-N
XLogP4.86
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoic acid?
The IUPAC name of 3-[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoic acid (CID 67185480) is 3-[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoic acid.
What is the SMILES notation for 3-[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoic acid?
The canonical SMILES for 3-[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoic acid is O=C(O)c1cccc(-c2cccn3nc(Nc4cccc(C(F)(F)F)c4)nc23)c1.
What is the InChIKey of 3-[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoic acid?
The InChIKey is ZBEVXGLUXPPWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O2/c21-20(22,23)14-6-2-7-15(11-14)24-19-25-17-16(8-3-9-27(17)26-19)12-4-1-5-13(10-12)18(28)29/h1-11H,(H,24,26)(H,28,29).
What are the key properties of 3-[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoic acid?
3-[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoic acid has a molecular weight of 398.34 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(trifluoromethyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoic acid is sourced from PubChem (CID 67185480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).