2-chloro-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid

C20H15ClN4O3 — CID 59199062

IUPAC2-chloro-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
SMILESCOc1ccc(-c2cccn3nc(Nc4ccc(C(=O)O)c(Cl)c4)nc23)cc1
InChIInChI=1S/C20H15ClN4O3/c1-28-14-7-4-12(5-8-14)15-3-2-10-25-18(15)23-20(24-25)22-13-6-9-16(19(26)27)17(21)11-13/h2-11H,1H3,(H,22,24)(H,26,27)
InChIKeyZIFZFSDPCPAPHO-UHFFFAOYSA-N
MW394.82 g/mol
LogP4.50
Rot. Bonds5

About 2-chloro-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid

2-chloro-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid (PubChem CID 59199062) has the molecular formula C20H15ClN4O3 and a molecular weight of 394.82 g/mol. Its IUPAC name is 2-chloro-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
PubChem CID59199062
Molecular FormulaC20H15ClN4O3
Molecular Weight394.82 g/mol
Exact Mass394.08
IUPAC Name2-chloro-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
SMILESCOc1ccc(-c2cccn3nc(Nc4ccc(C(=O)O)c(Cl)c4)nc23)cc1
InChIInChI=1S/C20H15ClN4O3/c1-28-14-7-4-12(5-8-14)15-3-2-10-25-18(15)23-20(24-25)22-13-6-9-16(19(26)27)17(21)11-13/h2-11H,1H3,(H,22,24)(H,26,27)
InChIKeyZIFZFSDPCPAPHO-UHFFFAOYSA-N
XLogP4.50
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid (CID 59199062) is 2-chloro-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid is COc1ccc(-c2cccn3nc(Nc4ccc(C(=O)O)c(Cl)c4)nc23)cc1.
What is the InChIKey of 2-chloro-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
The InChIKey is ZIFZFSDPCPAPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3/c1-28-14-7-4-12(5-8-14)15-3-2-10-25-18(15)23-20(24-25)22-13-6-9-16(19(26)27)17(21)11-13/h2-11H,1H3,(H,22,24)(H,26,27).
What are the key properties of 2-chloro-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?
2-chloro-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid has a molecular weight of 394.82 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid is sourced from PubChem (CID 59199062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).