N,2-dimethyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

C11H13N5O4S — CID 64518800

IUPACN,2-dimethyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C11H13N5O4S/c1-8-9(16(17)18)4-3-5-10(8)21(19,20)15(2)6-11-12-7-13-14-11/h3-5,7H,6H2,1-2H3,(H,12,13,14)
InChIKeyWWOZYGHOPKFRID-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.84
Rot. Bonds5

About N,2-dimethyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide

N,2-dimethyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (PubChem CID 64518800) has the molecular formula C11H13N5O4S and a molecular weight of 311.32 g/mol. Its IUPAC name is N,2-dimethyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN,2-dimethyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
PubChem CID64518800
Molecular FormulaC11H13N5O4S
Molecular Weight311.32 g/mol
Exact Mass311.07
IUPAC NameN,2-dimethyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C11H13N5O4S/c1-8-9(16(17)18)4-3-5-10(8)21(19,20)15(2)6-11-12-7-13-14-11/h3-5,7H,6H2,1-2H3,(H,12,13,14)
InChIKeyWWOZYGHOPKFRID-UHFFFAOYSA-N
XLogP0.84
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.84
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-methyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzoic acid
CID 64512210
N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64518617
2-fluoro-N-methyl-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64510936
2-amino-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-sulfonamide
CID 64517173
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)quinoline-5-sulfonamide
CID 104774035
N-[(2,3-dichlorophenyl)methyl]-N,2-dimethyl-3-nitrobenzenesulfonamide
CID 35302707
2-fluoro-6-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzenecarbothioamide
CID 64517889
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide
CID 112706312
4-cyano-N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 106997278
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
N,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)propane-2-sulfonamide
CID 64517066
2-amino-6-fluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64512147

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of N,2-dimethyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide (CID 64518800) is N,2-dimethyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N,2-dimethyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for N,2-dimethyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N(C)Cc1ncn[nH]1.
What is the InChIKey of N,2-dimethyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is WWOZYGHOPKFRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4S/c1-8-9(16(17)18)4-3-5-10(8)21(19,20)15(2)6-11-12-7-13-14-11/h3-5,7H,6H2,1-2H3,(H,12,13,14).
What are the key properties of N,2-dimethyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide?
N,2-dimethyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 311.32 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 64518800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).