N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide

C11H13N5O4S — CID 60539832

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O4S/c1-2-15-8-12-14-11(15)7-13-21(19,20)10-6-4-3-5-9(10)16(17)18/h3-6,8,13H,2,7H2,1H3
InChIKeyTXWIZRARECCTPM-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.68
Rot. Bonds6

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide (PubChem CID 60539832) has the molecular formula C11H13N5O4S and a molecular weight of 311.32 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide
PubChem CID60539832
Molecular FormulaC11H13N5O4S
Molecular Weight311.32 g/mol
Exact Mass311.07
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide
SMILESCCn1cnnc1CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O4S/c1-2-15-8-12-14-11(15)7-13-21(19,20)10-6-4-3-5-9(10)16(17)18/h3-6,8,13H,2,7H2,1H3
InChIKeyTXWIZRARECCTPM-UHFFFAOYSA-N
XLogP0.68
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(methylamino)benzenesulfonamide
CID 106304082
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 126812606
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,3,4-trifluorobenzenesulfonamide
CID 47064982
3-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbenzenesulfonamide
CID 106304354
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 22209381
2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 47318751
4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 60539732
2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzenesulfonamide
CID 106303504
6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 106303917
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-hydrazinylbenzenesulfonamide
CID 114170893
2,5-dibromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide
CID 103768324
5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline
CID 106303361

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide (CID 60539832) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide is CCn1cnnc1CNS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide?
The InChIKey is TXWIZRARECCTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4S/c1-2-15-8-12-14-11(15)7-13-21(19,20)10-6-4-3-5-9(10)16(17)18/h3-6,8,13H,2,7H2,1H3.
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide has a molecular weight of 311.32 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 60539832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).