N-(6-amino-2,3-dimethylphenyl)-5-bromo-3-methyltriazole-4-sulfonamide

C11H14BrN5O2S — CID 106465497

IUPACN-(6-amino-2,3-dimethylphenyl)-5-bromo-3-methyltriazole-4-sulfonamide
SMILESCc1ccc(N)c(NS(=O)(=O)c2c(Br)nnn2C)c1C
InChIInChI=1S/C11H14BrN5O2S/c1-6-4-5-8(13)9(7(6)2)15-20(18,19)11-10(12)14-16-17(11)3/h4-5,15H,13H2,1-3H3
InChIKeyFFSDJUGRSQVZJL-UHFFFAOYSA-N
MW360.24 g/mol
LogP1.58
Rot. Bonds3

About N-(6-amino-2,3-dimethylphenyl)-5-bromo-3-methyltriazole-4-sulfonamide

N-(6-amino-2,3-dimethylphenyl)-5-bromo-3-methyltriazole-4-sulfonamide (PubChem CID 106465497) has the molecular formula C11H14BrN5O2S and a molecular weight of 360.24 g/mol. Its IUPAC name is N-(6-amino-2,3-dimethylphenyl)-5-bromo-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound NameN-(6-amino-2,3-dimethylphenyl)-5-bromo-3-methyltriazole-4-sulfonamide
PubChem CID106465497
Molecular FormulaC11H14BrN5O2S
Molecular Weight360.24 g/mol
Exact Mass359.01
IUPAC NameN-(6-amino-2,3-dimethylphenyl)-5-bromo-3-methyltriazole-4-sulfonamide
SMILESCc1ccc(N)c(NS(=O)(=O)c2c(Br)nnn2C)c1C
InChIInChI=1S/C11H14BrN5O2S/c1-6-4-5-8(13)9(7(6)2)15-20(18,19)11-10(12)14-16-17(11)3/h4-5,15H,13H2,1-3H3
InChIKeyFFSDJUGRSQVZJL-UHFFFAOYSA-N
XLogP1.58
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide
CID 106465418
5-bromo-3-methyl-N-(2,4,6-trifluorophenyl)triazole-4-sulfonamide
CID 106468063
1-amino-3,4-dimethyl-2-(sulfamoylamino)benzene
CID 114958678
5-bromo-3-methyl-N-(4-methylsulfanylphenyl)triazole-4-sulfonamide
CID 103354457
5-bromo-N-(2-hydroxy-4-methylphenyl)-3-methyltriazole-4-sulfonamide
CID 106466748
5-bromo-3-methyl-N-(2-methyl-3-nitrophenyl)triazole-4-sulfonamide
CID 106467579
5-bromo-N-(4-bromo-2-ethylphenyl)-3-methyltriazole-4-sulfonamide
CID 106466685
5-bromo-3-methyl-N-(2-sulfamoylethyl)triazole-4-sulfonamide
CID 106467356
3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-chlorobenzenecarbothioamide
CID 106466568
5-bromo-3-methyl-N-naphthalen-2-yltriazole-4-sulfonamide
CID 103354389
N-[2-(4-aminophenoxy)ethyl]-5-bromo-3-methyltriazole-4-sulfonamide
CID 106465521
5-bromo-3-methyl-N-(3-methylbutyl)triazole-4-sulfonamide
CID 106467256

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-2,3-dimethylphenyl)-5-bromo-3-methyltriazole-4-sulfonamide?
The IUPAC name of N-(6-amino-2,3-dimethylphenyl)-5-bromo-3-methyltriazole-4-sulfonamide (CID 106465497) is N-(6-amino-2,3-dimethylphenyl)-5-bromo-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for N-(6-amino-2,3-dimethylphenyl)-5-bromo-3-methyltriazole-4-sulfonamide?
The canonical SMILES for N-(6-amino-2,3-dimethylphenyl)-5-bromo-3-methyltriazole-4-sulfonamide is Cc1ccc(N)c(NS(=O)(=O)c2c(Br)nnn2C)c1C.
What is the InChIKey of N-(6-amino-2,3-dimethylphenyl)-5-bromo-3-methyltriazole-4-sulfonamide?
The InChIKey is FFSDJUGRSQVZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5O2S/c1-6-4-5-8(13)9(7(6)2)15-20(18,19)11-10(12)14-16-17(11)3/h4-5,15H,13H2,1-3H3.
What are the key properties of N-(6-amino-2,3-dimethylphenyl)-5-bromo-3-methyltriazole-4-sulfonamide?
N-(6-amino-2,3-dimethylphenyl)-5-bromo-3-methyltriazole-4-sulfonamide has a molecular weight of 360.24 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-2,3-dimethylphenyl)-5-bromo-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106465497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).