5-bromo-3-methyl-N-(2-methyl-3-nitrophenyl)triazole-4-sulfonamide

C10H10BrN5O4S — CID 106467579

IUPAC5-bromo-3-methyl-N-(2-methyl-3-nitrophenyl)triazole-4-sulfonamide
SMILESCc1c(NS(=O)(=O)c2c(Br)nnn2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrN5O4S/c1-6-7(4-3-5-8(6)16(17)18)13-21(19,20)10-9(11)12-14-15(10)2/h3-5,13H,1-2H3
InChIKeyXNPAADVCVHVLTB-UHFFFAOYSA-N
MW376.19 g/mol
LogP1.60
Rot. Bonds4

About 5-bromo-3-methyl-N-(2-methyl-3-nitrophenyl)triazole-4-sulfonamide

5-bromo-3-methyl-N-(2-methyl-3-nitrophenyl)triazole-4-sulfonamide (PubChem CID 106467579) has the molecular formula C10H10BrN5O4S and a molecular weight of 376.19 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-(2-methyl-3-nitrophenyl)triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-(2-methyl-3-nitrophenyl)triazole-4-sulfonamide
PubChem CID106467579
Molecular FormulaC10H10BrN5O4S
Molecular Weight376.19 g/mol
Exact Mass374.96
IUPAC Name5-bromo-3-methyl-N-(2-methyl-3-nitrophenyl)triazole-4-sulfonamide
SMILESCc1c(NS(=O)(=O)c2c(Br)nnn2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrN5O4S/c1-6-7(4-3-5-8(6)16(17)18)13-21(19,20)10-9(11)12-14-15(10)2/h3-5,13H,1-2H3
InChIKeyXNPAADVCVHVLTB-UHFFFAOYSA-N
XLogP1.60
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 51.60
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

5-bromo-N-(2-hydroxy-4-methylphenyl)-3-methyltriazole-4-sulfonamide
CID 106466748
2-methyl-1-nitro-3-(sulfamoylamino)benzene
CID 112573289
N-(2-methyl-3-nitrophenyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 43629391
5-bromo-N-(4-bromo-2-ethylphenyl)-3-methyltriazole-4-sulfonamide
CID 106466685
N-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide
CID 106465418
3-hydroxy-N-(2-methyl-3-nitrophenyl)benzenesulfonamide
CID 107810881
(2-methyl-3-nitrophenyl)urea
CID 22416531
5-bromo-3-methyl-N-(4-methylsulfanylphenyl)triazole-4-sulfonamide
CID 103354457
N-(2-methyl-3-nitrophenyl)hydroxylamine
CID 5489549
N-(3-amino-2-methylphenyl)-2-nitrobenzenesulfonamide
CID 43605074
7-methyl-N-(2-methyl-3-nitrophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 23004533
3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-chlorobenzenecarbothioamide
CID 106466568

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-(2-methyl-3-nitrophenyl)triazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-(2-methyl-3-nitrophenyl)triazole-4-sulfonamide (CID 106467579) is 5-bromo-3-methyl-N-(2-methyl-3-nitrophenyl)triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-(2-methyl-3-nitrophenyl)triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-(2-methyl-3-nitrophenyl)triazole-4-sulfonamide is Cc1c(NS(=O)(=O)c2c(Br)nnn2C)cccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-3-methyl-N-(2-methyl-3-nitrophenyl)triazole-4-sulfonamide?
The InChIKey is XNPAADVCVHVLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN5O4S/c1-6-7(4-3-5-8(6)16(17)18)13-21(19,20)10-9(11)12-14-15(10)2/h3-5,13H,1-2H3.
What are the key properties of 5-bromo-3-methyl-N-(2-methyl-3-nitrophenyl)triazole-4-sulfonamide?
5-bromo-3-methyl-N-(2-methyl-3-nitrophenyl)triazole-4-sulfonamide has a molecular weight of 376.19 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-(2-methyl-3-nitrophenyl)triazole-4-sulfonamide is sourced from PubChem (CID 106467579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).