4-hydroxy-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide

C9H9N5O5S — CID 80708724

IUPAC4-hydroxy-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide
SMILESCn1ncnc1NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9N5O5S/c1-13-9(10-5-11-13)12-20(18,19)6-2-3-8(15)7(4-6)14(16)17/h2-5,15H,1H3,(H,10,11,12)
InChIKeyUQCFMOIWSXEJCZ-UHFFFAOYSA-N
MW299.27 g/mol
LogP0.23
Rot. Bonds4

About 4-hydroxy-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide

4-hydroxy-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide (PubChem CID 80708724) has the molecular formula C9H9N5O5S and a molecular weight of 299.27 g/mol. Its IUPAC name is 4-hydroxy-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide
PubChem CID80708724
Molecular FormulaC9H9N5O5S
Molecular Weight299.27 g/mol
Exact Mass299.03
IUPAC Name4-hydroxy-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide
SMILESCn1ncnc1NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9N5O5S/c1-13-9(10-5-11-13)12-20(18,19)6-2-3-8(15)7(4-6)14(16)17/h2-5,15H,1H3,(H,10,11,12)
InChIKeyUQCFMOIWSXEJCZ-UHFFFAOYSA-N
XLogP0.23
TPSA140.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-(2-methyl-1,2,4-triazol-3-yl)-4-nitrobenzenesulfonamide
CID 82843001
4-hydroxy-N-(6-methyl-3-pyridinyl)-3-nitrobenzenesulfonamide
CID 81496749
N-(2,6-dimethylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 31579190
2-iodo-5-[(2-methyl-1,2,4-triazol-3-yl)sulfamoyl]benzoic acid
CID 103962635
N-(4-ethylsulfonylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 30180860
4-hydroxy-N-methoxy-3-nitrobenzenesulfonamide
CID 60700422
N-(5-bromo-1,3-thiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 60785749
4-hydroxy-3-nitro-N-pyridin-3-ylbenzenesulfonamide
CID 43217817
N-(6-fluoro-2-pyridinyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 104821684
4-hydroxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 60656162
N-(4-fluoro-2-methylphenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 31579700
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 103740820

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-hydroxy-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide (CID 80708724) is 4-hydroxy-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-hydroxy-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-hydroxy-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide is Cn1ncnc1NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide?
The InChIKey is UQCFMOIWSXEJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O5S/c1-13-9(10-5-11-13)12-20(18,19)6-2-3-8(15)7(4-6)14(16)17/h2-5,15H,1H3,(H,10,11,12).
What are the key properties of 4-hydroxy-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide?
4-hydroxy-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide has a molecular weight of 299.27 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(2-methyl-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 80708724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).