4-[[8-[3-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid

C20H16N4O3 — CID 59199047

IUPAC4-[[8-[3-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc3c(-c4cccc(CO)c4)cccn3n2)cc1
InChIInChI=1S/C20H16N4O3/c25-12-13-3-1-4-15(11-13)17-5-2-10-24-18(17)22-20(23-24)21-16-8-6-14(7-9-16)19(26)27/h1-11,25H,12H2,(H,21,23)(H,26,27)
InChIKeyYYKSCDDTXKWLTJ-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.33
Rot. Bonds5

About 4-[[8-[3-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid

4-[[8-[3-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid (PubChem CID 59199047) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 4-[[8-[3-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[8-[3-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
PubChem CID59199047
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name4-[[8-[3-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc3c(-c4cccc(CO)c4)cccn3n2)cc1
InChIInChI=1S/C20H16N4O3/c25-12-13-3-1-4-15(11-13)17-5-2-10-24-18(17)22-20(23-24)21-16-8-6-14(7-9-16)19(26)27/h1-11,25H,12H2,(H,21,23)(H,26,27)
InChIKeyYYKSCDDTXKWLTJ-UHFFFAOYSA-N
XLogP3.33
TPSA99.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-[3-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[8-[3-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid (CID 59199047) is 4-[[8-[3-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[8-[3-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[8-[3-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nc3c(-c4cccc(CO)c4)cccn3n2)cc1.
What is the InChIKey of 4-[[8-[3-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
The InChIKey is YYKSCDDTXKWLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c25-12-13-3-1-4-15(11-13)17-5-2-10-24-18(17)22-20(23-24)21-16-8-6-14(7-9-16)19(26)27/h1-11,25H,12H2,(H,21,23)(H,26,27).
What are the key properties of 4-[[8-[3-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
4-[[8-[3-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid has a molecular weight of 360.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[3-(hydroxymethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid is sourced from PubChem (CID 59199047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).