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

C10H11N5O4S — CID 122147055

IUPAC2,4-dimethyl-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ncn[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O4S/c1-6-3-7(2)9(4-8(6)15(16)17)20(18,19)14-10-11-5-12-13-10/h3-5H,1-2H3,(H2,11,12,13,14)
InChIKeyWFEQYVAIEOOCAE-UHFFFAOYSA-N
MW297.30 g/mol
LogP1.13
Rot. Bonds4

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

2,4-dimethyl-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide (PubChem CID 122147055) has the molecular formula C10H11N5O4S and a molecular weight of 297.30 g/mol. Its IUPAC name is 2,4-dimethyl-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-dimethyl-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
PubChem CID122147055
Molecular FormulaC10H11N5O4S
Molecular Weight297.30 g/mol
Exact Mass297.05
IUPAC Name2,4-dimethyl-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ncn[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O4S/c1-6-3-7(2)9(4-8(6)15(16)17)20(18,19)14-10-11-5-12-13-10/h3-5H,1-2H3,(H2,11,12,13,14)
InChIKeyWFEQYVAIEOOCAE-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

2,4-difluoro-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 62946304
2,5-dimethyl-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 55153733
3-fluoro-4-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 82854963
2-fluoro-5-methyl-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 62945149
5-chloro-2-methoxy-4-methyl-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 66486115
4,5-dimethyl-2-nitro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzenesulfonamide
CID 139002124
N-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide
CID 120709178
1-(2-nitrophenyl)-N-(1H-1,2,4-triazol-5-yl)methanesulfonamide
CID 62946479
N-(2,4-dimethyl-5-nitrophenyl)-1H-pyrazole-5-sulfonamide
CID 102693349
N-(2-amino-2-ethylbutyl)-2,4-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120711867
3,5-difluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 55152036
4-bromo-2-fluoro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 116527788

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The IUPAC name of 2,4-dimethyl-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide (CID 122147055) is 2,4-dimethyl-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,4-dimethyl-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2,4-dimethyl-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)Nc2ncn[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 2,4-dimethyl-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
The InChIKey is WFEQYVAIEOOCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O4S/c1-6-3-7(2)9(4-8(6)15(16)17)20(18,19)14-10-11-5-12-13-10/h3-5H,1-2H3,(H2,11,12,13,14).
What are the key properties of 2,4-dimethyl-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide?
2,4-dimethyl-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide 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 2,4-dimethyl-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 122147055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).