N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C10H11N5O4S — CID 64518617

IUPACN-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11N5O4S/c1-14(6-10-11-7-12-13-10)20(18,19)9-4-2-8(3-5-9)15(16)17/h2-5,7H,6H2,1H3,(H,11,12,13)
InChIKeyVIAYIRQGHHKBME-UHFFFAOYSA-N
MW297.30 g/mol
LogP0.53
Rot. Bonds5

About N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 64518617) has the molecular formula C10H11N5O4S and a molecular weight of 297.30 g/mol. Its IUPAC name is N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID64518617
Molecular FormulaC10H11N5O4S
Molecular Weight297.30 g/mol
Exact Mass297.05
IUPAC NameN-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11N5O4S/c1-14(6-10-11-7-12-13-10)20(18,19)9-4-2-8(3-5-9)15(16)17/h2-5,7H,6H2,1H3,(H,11,12,13)
InChIKeyVIAYIRQGHHKBME-UHFFFAOYSA-N
XLogP0.53
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 50.53
H-Bond Donors ≤ 51
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-fluoro-N-methyl-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64510936
4-amino-3-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 82844189
N-methyl-4-(2-methylpropyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64519189
4-butan-2-yl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64519000
N,2-dimethyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64518800
4-(aminomethyl)-N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106919443
2-methyl-5-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzamide
CID 64517256
N-methyl-2-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-dihydroindole-5-sulfonamide
CID 64512887
3-amino-5-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64512148
N-methyl-2-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidine-5-sulfonamide
CID 64516785
N-(2-bromoethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 106441866
N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide
CID 64517066

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 64518617) is N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is CN(Cc1ncn[nH]1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is VIAYIRQGHHKBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O4S/c1-14(6-10-11-7-12-13-10)20(18,19)9-4-2-8(3-5-9)15(16)17/h2-5,7H,6H2,1H3,(H,11,12,13).
What are the key properties of N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 297.30 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 64518617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).