4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid

C20H13F3N4O3 — CID 44624295

IUPAC4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc3cccc(-c4ccc(OC(F)(F)F)cc4)n3n2)cc1
InChIInChI=1S/C20H13F3N4O3/c21-20(22,23)30-15-10-6-12(7-11-15)16-2-1-3-17-25-19(26-27(16)17)24-14-8-4-13(5-9-14)18(28)29/h1-11H,(H,24,26)(H,28,29)
InChIKeyFLVKVLJFCQOHRD-UHFFFAOYSA-N
MW414.34 g/mol
LogP4.74
Rot. Bonds5

About 4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid

4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid (PubChem CID 44624295) has the molecular formula C20H13F3N4O3 and a molecular weight of 414.34 g/mol. Its IUPAC name is 4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
PubChem CID44624295
Molecular FormulaC20H13F3N4O3
Molecular Weight414.34 g/mol
Exact Mass414.09
IUPAC Name4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc3cccc(-c4ccc(OC(F)(F)F)cc4)n3n2)cc1
InChIInChI=1S/C20H13F3N4O3/c21-20(22,23)30-15-10-6-12(7-11-15)16-2-1-3-17-25-19(26-27(16)17)24-14-8-4-13(5-9-14)18(28)29/h1-11H,(H,24,26)(H,28,29)
InChIKeyFLVKVLJFCQOHRD-UHFFFAOYSA-N
XLogP4.74
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid (CID 44624295) is 4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nc3cccc(-c4ccc(OC(F)(F)F)cc4)n3n2)cc1.
What is the InChIKey of 4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
The InChIKey is FLVKVLJFCQOHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O3/c21-20(22,23)30-15-10-6-12(7-11-15)16-2-1-3-17-25-19(26-27(16)17)24-14-8-4-13(5-9-14)18(28)29/h1-11H,(H,24,26)(H,28,29).
What are the key properties of 4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid has a molecular weight of 414.34 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid is sourced from PubChem (CID 44624295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).