3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-5-cyano-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid

C24H14N8O6 — CID 175703177

IUPAC3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-5-cyano-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
SMILESN#Cc1ccc(-c2cn(-c3cccc(C(=O)O)c3O)nn2)nc1-c1cn(-c2cccc(C(=O)O)c2O)nn1
InChIInChI=1S/C24H14N8O6/c25-9-12-7-8-15(16-10-31(29-27-16)18-5-1-3-13(21(18)33)23(35)36)26-20(12)17-11-32(30-28-17)19-6-2-4-14(22(19)34)24(37)38/h1-8,10-11,33-34H,(H,35,36)(H,37,38)
InChIKeyOGQOQKNPCYBFOR-UHFFFAOYSA-N
MW510.43 g/mol
LogP2.26
Rot. Bonds6

About 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-5-cyano-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid

3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-5-cyano-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid (PubChem CID 175703177) has the molecular formula C24H14N8O6 and a molecular weight of 510.43 g/mol. Its IUPAC name is 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-5-cyano-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-5-cyano-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
PubChem CID175703177
Molecular FormulaC24H14N8O6
Molecular Weight510.43 g/mol
Exact Mass510.10
IUPAC Name3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-5-cyano-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid
SMILESN#Cc1ccc(-c2cn(-c3cccc(C(=O)O)c3O)nn2)nc1-c1cn(-c2cccc(C(=O)O)c2O)nn1
InChIInChI=1S/C24H14N8O6/c25-9-12-7-8-15(16-10-31(29-27-16)18-5-1-3-13(21(18)33)23(35)36)26-20(12)17-11-32(30-28-17)19-6-2-4-14(22(19)34)24(37)38/h1-8,10-11,33-34H,(H,35,36)(H,37,38)
InChIKeyOGQOQKNPCYBFOR-UHFFFAOYSA-N
XLogP2.26
TPSA213.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-5-cyano-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-5-cyano-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid (CID 175703177) is 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-5-cyano-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-5-cyano-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-5-cyano-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid is N#Cc1ccc(-c2cn(-c3cccc(C(=O)O)c3O)nn2)nc1-c1cn(-c2cccc(C(=O)O)c2O)nn1.
What is the InChIKey of 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-5-cyano-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
The InChIKey is OGQOQKNPCYBFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N8O6/c25-9-12-7-8-15(16-10-31(29-27-16)18-5-1-3-13(21(18)33)23(35)36)26-20(12)17-11-32(30-28-17)19-6-2-4-14(22(19)34)24(37)38/h1-8,10-11,33-34H,(H,35,36)(H,37,38).
What are the key properties of 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-5-cyano-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid?
3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-5-cyano-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid has a molecular weight of 510.43 g/mol, XLogP of 2.26, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[1-(3-carboxy-2-hydroxyphenyl)triazol-4-yl]-5-cyano-2-pyridinyl]triazol-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 175703177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).