2-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide

C10H11N5O4S — CID 79028865

IUPAC2-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2C)n[nH]1
InChIInChI=1S/C10H11N5O4S/c1-6-8(15(16)17)4-3-5-9(6)20(18,19)14-10-11-7(2)12-13-10/h3-5H,1-2H3,(H2,11,12,13,14)
InChIKeyGBPKTHDZKJUUOZ-UHFFFAOYSA-N
MW297.30 g/mol
LogP1.13
Rot. Bonds4

About 2-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide

2-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide (PubChem CID 79028865) has the molecular formula C10H11N5O4S and a molecular weight of 297.30 g/mol. Its IUPAC name is 2-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide
PubChem CID79028865
Molecular FormulaC10H11N5O4S
Molecular Weight297.30 g/mol
Exact Mass297.05
IUPAC Name2-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide
SMILESCc1nc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2C)n[nH]1
InChIInChI=1S/C10H11N5O4S/c1-6-8(15(16)17)4-3-5-9(6)20(18,19)14-10-11-7(2)12-13-10/h3-5H,1-2H3,(H2,11,12,13,14)
InChIKeyGBPKTHDZKJUUOZ-UHFFFAOYSA-N
XLogP1.13
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
CID 38771912
2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzenesulfonamide
CID 71998056
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106442109
N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119960164
N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide
CID 115363056
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzenesulfonamide
CID 43547583
2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616445
2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62664964
2,5-difluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
CID 79028842
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628675
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide (CID 79028865) is 2-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide is Cc1nc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2C)n[nH]1.
What is the InChIKey of 2-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide?
The InChIKey is GBPKTHDZKJUUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O4S/c1-6-8(15(16)17)4-3-5-9(6)20(18,19)14-10-11-7(2)12-13-10/h3-5H,1-2H3,(H2,11,12,13,14).
What are the key properties of 2-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide?
2-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide has a molecular weight of 297.30 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(5-methyl-1H-1,2,4-triazol-3-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 79028865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).