N-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide

C9H10BrN5O2S — CID 106465418

IUPACN-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)Nc1cccc(N)c1
InChIInChI=1S/C9H10BrN5O2S/c1-15-9(8(10)12-14-15)18(16,17)13-7-4-2-3-6(11)5-7/h2-5,13H,11H2,1H3
InChIKeyCYUBQBMQOXJOGV-UHFFFAOYSA-N
MW332.18 g/mol
LogP0.96
Rot. Bonds3

About N-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide

N-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide (PubChem CID 106465418) has the molecular formula C9H10BrN5O2S and a molecular weight of 332.18 g/mol. Its IUPAC name is N-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide
PubChem CID106465418
Molecular FormulaC9H10BrN5O2S
Molecular Weight332.18 g/mol
Exact Mass330.97
IUPAC NameN-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)Nc1cccc(N)c1
InChIInChI=1S/C9H10BrN5O2S/c1-15-9(8(10)12-14-15)18(16,17)13-7-4-2-3-6(11)5-7/h2-5,13H,11H2,1H3
InChIKeyCYUBQBMQOXJOGV-UHFFFAOYSA-N
XLogP0.96
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 50.96
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

5-bromo-N-(3-ethoxyphenyl)-3-methyltriazole-4-sulfonamide
CID 106467435
5-bromo-3-methyl-N-naphthalen-2-yltriazole-4-sulfonamide
CID 103354389
5-bromo-3-methyl-N-quinoxalin-6-yltriazole-4-sulfonamide
CID 103354478
N-[2-(3-aminophenoxy)ethyl]-5-bromo-3-methyltriazole-4-sulfonamide
CID 106465522
5-bromo-N-(3-fluoro-4-hydroxyphenyl)-3-methyltriazole-4-sulfonamide
CID 106466759
5-bromo-3-methyl-N-(4-methylsulfanylphenyl)triazole-4-sulfonamide
CID 103354457
N-(6-amino-2,3-dimethylphenyl)-5-bromo-3-methyltriazole-4-sulfonamide
CID 106465497
4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-N-methylbenzamide
CID 106467555
5-bromo-3-methyl-N-(2,4,6-trifluorophenyl)triazole-4-sulfonamide
CID 106468063
5-bromo-N-(4-bromo-2-ethylphenyl)-3-methyltriazole-4-sulfonamide
CID 106466685
N-[(5-amino-2-hydroxyphenyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide
CID 106465490
5-bromo-N-[1-(2,6-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide
CID 103354519

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide?
The IUPAC name of N-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide (CID 106465418) is N-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for N-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide?
The canonical SMILES for N-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)Nc1cccc(N)c1.
What is the InChIKey of N-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide?
The InChIKey is CYUBQBMQOXJOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN5O2S/c1-15-9(8(10)12-14-15)18(16,17)13-7-4-2-3-6(11)5-7/h2-5,13H,11H2,1H3.
What are the key properties of N-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide?
N-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide has a molecular weight of 332.18 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106465418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).