3-[(4-hydroxy-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid;nickel(2+);3-[(4-oxido-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylate

C24H14N12NiO14S2 — CID 136864352

IUPAC3-[(4-hydroxy-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid;nickel(2+);3-[(4-oxido-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylate
SMILESO=C(O)c1nc(/N=N/c2c(O)c3cc(S(=O)(=O)O)ccc3[nH]c2=O)n[nH]1.O=C([O-])c1nc(/N=N/c2c([O-])c3cc(S(=O)(=O)O)ccc3[nH]c2=O)n[nH]1.[Ni+2]
InChIInChI=1S/2C12H8N6O7S.Ni/c2*19-8-5-3-4(26(23,24)25)1-2-6(5)13-10(20)7(8)15-17-12-14-9(11(21)22)16-18-12;/h2*1-3H,(H,21,22)(H2,13,19,20)(H,14,16,18)(H,23,24,25);/q;;+2/p-2/b2*17-15+;
InChIKeyGWJFTBOVTUQRAE-RVUOTHGYSA-L
MW817.27 g/mol
LogP-0.55
Rot. Bonds8

About 3-[(4-hydroxy-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid;nickel(2+);3-[(4-oxido-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylate

3-[(4-hydroxy-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid;nickel(2+);3-[(4-oxido-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylate (PubChem CID 136864352) has the molecular formula C24H14N12NiO14S2 and a molecular weight of 817.27 g/mol. Its IUPAC name is 3-[(4-hydroxy-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid;nickel(2+);3-[(4-oxido-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Name3-[(4-hydroxy-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid;nickel(2+);3-[(4-oxido-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylate
PubChem CID136864352
Molecular FormulaC24H14N12NiO14S2
Molecular Weight817.27 g/mol
Exact Mass815.95
IUPAC Name3-[(4-hydroxy-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid;nickel(2+);3-[(4-oxido-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylate
SMILESO=C(O)c1nc(/N=N/c2c(O)c3cc(S(=O)(=O)O)ccc3[nH]c2=O)n[nH]1.O=C([O-])c1nc(/N=N/c2c([O-])c3cc(S(=O)(=O)O)ccc3[nH]c2=O)n[nH]1.[Ni+2]
InChIInChI=1S/2C12H8N6O7S.Ni/c2*19-8-5-3-4(26(23,24)25)1-2-6(5)13-10(20)7(8)15-17-12-14-9(11(21)22)16-18-12;/h2*1-3H,(H,21,22)(H2,13,19,20)(H,14,16,18)(H,23,24,25);/q;;+2/p-2/b2*17-15+;
InChIKeyGWJFTBOVTUQRAE-RVUOTHGYSA-L
XLogP-0.55
TPSA427.76 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.27
LogP ≤ 5-0.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[(4-hydroxy-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid;nickel(2+);3-[(4-oxido-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylate with MolForge

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Related Compounds

3-[(2,7-dihydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid
CID 135794658
3-[[7-[(4-carboxyphenyl)sulfamoyl]-2-hydroxy-3-hydroxysulfanylnaphthalen-1-yl]diazenyl]-1H-1,2,4-triazole-5-carboxylic acid
CID 163465226
3-hydroxy-2-(3-hydroxy-5-sulfo-1H-indol-2-yl)-1H-indole-5-sulfonic acid
CID 14550091
3-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid
CID 135733671
3-[(4-chlorophenyl)diazenyl]-4-hydroxy-1H-quinolin-2-one;3-[(4-chlorophenyl)diazenyl]quinoline-2,4-diolate;nickel(2+)
CID 170842138
4-oxo-8-sulfo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid
CID 87498912
4-[(6-hydroxy-4-methyl-5-nitro-2-oxo-1H-pyridin-3-yl)diazenyl]benzenesulfonic acid
CID 136714084
4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid
CID 135508279
CID 135981069
CID 135981069
2-[4-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)diazenyl]phenyl]sulfonylethyl-trimethylazanium
CID 136707776
3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-5-sulfonic acid
CID 154432622
3-[[2-(benzenesulfonyl)phenyl]diazenyl]-2-phenyl-1H-indole-5-sulfonic acid
CID 135856088

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid;nickel(2+);3-[(4-oxido-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of 3-[(4-hydroxy-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid;nickel(2+);3-[(4-oxido-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylate (CID 136864352) is 3-[(4-hydroxy-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid;nickel(2+);3-[(4-oxido-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for 3-[(4-hydroxy-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid;nickel(2+);3-[(4-oxido-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for 3-[(4-hydroxy-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid;nickel(2+);3-[(4-oxido-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylate is O=C(O)c1nc(/N=N/c2c(O)c3cc(S(=O)(=O)O)ccc3[nH]c2=O)n[nH]1.O=C([O-])c1nc(/N=N/c2c([O-])c3cc(S(=O)(=O)O)ccc3[nH]c2=O)n[nH]1.[Ni+2].
What is the InChIKey of 3-[(4-hydroxy-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid;nickel(2+);3-[(4-oxido-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is GWJFTBOVTUQRAE-RVUOTHGYSA-L. The full InChI is InChI=1S/2C12H8N6O7S.Ni/c2*19-8-5-3-4(26(23,24)25)1-2-6(5)13-10(20)7(8)15-17-12-14-9(11(21)22)16-18-12;/h2*1-3H,(H,21,22)(H2,13,19,20)(H,14,16,18)(H,23,24,25);/q;;+2/p-2/b2*17-15+;.
What are the key properties of 3-[(4-hydroxy-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid;nickel(2+);3-[(4-oxido-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylate?
3-[(4-hydroxy-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid;nickel(2+);3-[(4-oxido-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 817.27 g/mol, XLogP of -0.55, 8 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid;nickel(2+);3-[(4-oxido-2-oxo-6-sulfo-1H-quinolin-3-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 136864352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).