3-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid

C10H7N7O4 — CID 135733671

IUPAC3-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid
SMILESCc1c(C#N)c(O)[nH]c(=O)c1/N=N/c1n[nH]c(C(=O)O)n1
InChIInChI=1S/C10H7N7O4/c1-3-4(2-11)7(18)13-8(19)5(3)14-16-10-12-6(9(20)21)15-17-10/h1H3,(H,20,21)(H,12,15,17)(H2,13,18,19)/b16-14+
InChIKeyXRPVLBDJINMBQV-JQIJEIRASA-N
MW289.21 g/mol
LogP0.49
Rot. Bonds3

About 3-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid

3-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 135733671) has the molecular formula C10H7N7O4 and a molecular weight of 289.21 g/mol. Its IUPAC name is 3-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid
PubChem CID135733671
Molecular FormulaC10H7N7O4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Name3-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid
SMILESCc1c(C#N)c(O)[nH]c(=O)c1/N=N/c1n[nH]c(C(=O)O)n1
InChIInChI=1S/C10H7N7O4/c1-3-4(2-11)7(18)13-8(19)5(3)14-16-10-12-6(9(20)21)15-17-10/h1H3,(H,20,21)(H,12,15,17)(H2,13,18,19)/b16-14+
InChIKeyXRPVLBDJINMBQV-JQIJEIRASA-N
XLogP0.49
TPSA180.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid?
The IUPAC name of 3-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid (CID 135733671) is 3-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid.
What is the SMILES notation for 3-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid?
The canonical SMILES for 3-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid is Cc1c(C#N)c(O)[nH]c(=O)c1/N=N/c1n[nH]c(C(=O)O)n1.
What is the InChIKey of 3-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid?
The InChIKey is XRPVLBDJINMBQV-JQIJEIRASA-N. The full InChI is InChI=1S/C10H7N7O4/c1-3-4(2-11)7(18)13-8(19)5(3)14-16-10-12-6(9(20)21)15-17-10/h1H3,(H,20,21)(H,12,15,17)(H2,13,18,19)/b16-14+.
What are the key properties of 3-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid?
3-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 289.21 g/mol, XLogP of 0.49, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 135733671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).