3-[[7-[(4-carboxyphenyl)sulfamoyl]-2-hydroxy-3-hydroxysulfanylnaphthalen-1-yl]diazenyl]-1H-1,2,4-triazole-5-carboxylic acid

C20H14N6O8S2 — CID 163465226

IUPAC3-[[7-[(4-carboxyphenyl)sulfamoyl]-2-hydroxy-3-hydroxysulfanylnaphthalen-1-yl]diazenyl]-1H-1,2,4-triazole-5-carboxylic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2ccc3cc(SO)c(O)c(/N=N/c4n[nH]c(C(=O)O)n4)c3c2)cc1
InChIInChI=1S/C20H14N6O8S2/c27-16-14(35-32)7-10-3-6-12(36(33,34)26-11-4-1-9(2-5-11)18(28)29)8-13(10)15(16)22-24-20-21-17(19(30)31)23-25-20/h1-8,26-27,32H,(H,28,29)(H,30,31)(H,21,23,25)/b24-22+
InChIKeyBSABSTSFKBSKTE-ZNTNEXAZSA-N
MW530.50 g/mol
LogP3.84
Rot. Bonds8

About 3-[[7-[(4-carboxyphenyl)sulfamoyl]-2-hydroxy-3-hydroxysulfanylnaphthalen-1-yl]diazenyl]-1H-1,2,4-triazole-5-carboxylic acid

3-[[7-[(4-carboxyphenyl)sulfamoyl]-2-hydroxy-3-hydroxysulfanylnaphthalen-1-yl]diazenyl]-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 163465226) has the molecular formula C20H14N6O8S2 and a molecular weight of 530.50 g/mol. Its IUPAC name is 3-[[7-[(4-carboxyphenyl)sulfamoyl]-2-hydroxy-3-hydroxysulfanylnaphthalen-1-yl]diazenyl]-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[7-[(4-carboxyphenyl)sulfamoyl]-2-hydroxy-3-hydroxysulfanylnaphthalen-1-yl]diazenyl]-1H-1,2,4-triazole-5-carboxylic acid
PubChem CID163465226
Molecular FormulaC20H14N6O8S2
Molecular Weight530.50 g/mol
Exact Mass530.03
IUPAC Name3-[[7-[(4-carboxyphenyl)sulfamoyl]-2-hydroxy-3-hydroxysulfanylnaphthalen-1-yl]diazenyl]-1H-1,2,4-triazole-5-carboxylic acid
SMILESO=C(O)c1ccc(NS(=O)(=O)c2ccc3cc(SO)c(O)c(/N=N/c4n[nH]c(C(=O)O)n4)c3c2)cc1
InChIInChI=1S/C20H14N6O8S2/c27-16-14(35-32)7-10-3-6-12(36(33,34)26-11-4-1-9(2-5-11)18(28)29)8-13(10)15(16)22-24-20-21-17(19(30)31)23-25-20/h1-8,26-27,32H,(H,28,29)(H,30,31)(H,21,23,25)/b24-22+
InChIKeyBSABSTSFKBSKTE-ZNTNEXAZSA-N
XLogP3.84
TPSA227.52 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 53.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[[7-[(4-carboxyphenyl)sulfamoyl]-2-hydroxy-3-hydroxysulfanylnaphthalen-1-yl]diazenyl]-1H-1,2,4-triazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2,7-dihydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-1H-1,2,4-triazole-5-carboxylic acid
CID 135794658
3-[(5-hydroxy-6-methylnaphthalen-2-yl)sulfonylamino]-1H-1,2,4-triazole-5-carboxylic acid
CID 21022797
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
4-[(4-fluorophenyl)sulfamoyl]benzoic acid
CID 2345459
4-[(4-iodo-3-methylphenyl)sulfonylamino]benzoic acid
CID 71671368
4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 7574220
5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
CID 22041806
3-[(4-phenyldiazenylphenyl)sulfamoyl]benzoate
CID 7573875
5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 25046771
2-carboxy-4-[(4-hydroxyphenyl)sulfamoyl]phenolate
CID 54677693
4-[[4-(dimethylcarbamoyl)phenyl]sulfamoyl]benzoic acid
CID 24580861
4-[(3-hydroxyphenyl)sulfamoyl]benzoic acid
CID 25035947

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(4-carboxyphenyl)sulfamoyl]-2-hydroxy-3-hydroxysulfanylnaphthalen-1-yl]diazenyl]-1H-1,2,4-triazole-5-carboxylic acid?
The IUPAC name of 3-[[7-[(4-carboxyphenyl)sulfamoyl]-2-hydroxy-3-hydroxysulfanylnaphthalen-1-yl]diazenyl]-1H-1,2,4-triazole-5-carboxylic acid (CID 163465226) is 3-[[7-[(4-carboxyphenyl)sulfamoyl]-2-hydroxy-3-hydroxysulfanylnaphthalen-1-yl]diazenyl]-1H-1,2,4-triazole-5-carboxylic acid.
What is the SMILES notation for 3-[[7-[(4-carboxyphenyl)sulfamoyl]-2-hydroxy-3-hydroxysulfanylnaphthalen-1-yl]diazenyl]-1H-1,2,4-triazole-5-carboxylic acid?
The canonical SMILES for 3-[[7-[(4-carboxyphenyl)sulfamoyl]-2-hydroxy-3-hydroxysulfanylnaphthalen-1-yl]diazenyl]-1H-1,2,4-triazole-5-carboxylic acid is O=C(O)c1ccc(NS(=O)(=O)c2ccc3cc(SO)c(O)c(/N=N/c4n[nH]c(C(=O)O)n4)c3c2)cc1.
What is the InChIKey of 3-[[7-[(4-carboxyphenyl)sulfamoyl]-2-hydroxy-3-hydroxysulfanylnaphthalen-1-yl]diazenyl]-1H-1,2,4-triazole-5-carboxylic acid?
The InChIKey is BSABSTSFKBSKTE-ZNTNEXAZSA-N. The full InChI is InChI=1S/C20H14N6O8S2/c27-16-14(35-32)7-10-3-6-12(36(33,34)26-11-4-1-9(2-5-11)18(28)29)8-13(10)15(16)22-24-20-21-17(19(30)31)23-25-20/h1-8,26-27,32H,(H,28,29)(H,30,31)(H,21,23,25)/b24-22+.
What are the key properties of 3-[[7-[(4-carboxyphenyl)sulfamoyl]-2-hydroxy-3-hydroxysulfanylnaphthalen-1-yl]diazenyl]-1H-1,2,4-triazole-5-carboxylic acid?
3-[[7-[(4-carboxyphenyl)sulfamoyl]-2-hydroxy-3-hydroxysulfanylnaphthalen-1-yl]diazenyl]-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 530.50 g/mol, XLogP of 3.84, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(4-carboxyphenyl)sulfamoyl]-2-hydroxy-3-hydroxysulfanylnaphthalen-1-yl]diazenyl]-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 163465226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).