2-amino-4,6-dibromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

C10H11Br2N5O2S — CID 61126563

IUPAC2-amino-4,6-dibromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnnc1CNS(=O)(=O)c1c(N)cc(Br)cc1Br
InChIInChI=1S/C10H11Br2N5O2S/c1-17-5-14-16-9(17)4-15-20(18,19)10-7(12)2-6(11)3-8(10)13/h2-3,5,15H,4,13H2,1H3
InChIKeyWUJABJGDXHXURO-UHFFFAOYSA-N
MW425.11 g/mol
LogP1.40
Rot. Bonds4

About 2-amino-4,6-dibromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

2-amino-4,6-dibromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 61126563) has the molecular formula C10H11Br2N5O2S and a molecular weight of 425.11 g/mol. Its IUPAC name is 2-amino-4,6-dibromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4,6-dibromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID61126563
Molecular FormulaC10H11Br2N5O2S
Molecular Weight425.11 g/mol
Exact Mass422.90
IUPAC Name2-amino-4,6-dibromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCn1cnnc1CNS(=O)(=O)c1c(N)cc(Br)cc1Br
InChIInChI=1S/C10H11Br2N5O2S/c1-17-5-14-16-9(17)4-15-20(18,19)10-7(12)2-6(11)3-8(10)13/h2-3,5,15H,4,13H2,1H3
InChIKeyWUJABJGDXHXURO-UHFFFAOYSA-N
XLogP1.40
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.11
LogP ≤ 51.40
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

2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106491569
2-amino-4,6-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 115989060
2-amino-4,6-dibromo-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 63304710
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61127965
3-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thiophene-2-sulfonamide
CID 61073302
5-amino-3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazole-4-sulfonamide
CID 63980428
3-amino-5-fluoro-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 116791657
2-amino-4,6-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 61125249
4-amino-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 61126178
5-bromo-2-methoxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 47158433
2-amino-4,6-dibromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 106369131
2-amino-4-cyano-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 64899351

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-dibromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-amino-4,6-dibromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 61126563) is 2-amino-4,6-dibromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4,6-dibromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-amino-4,6-dibromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is Cn1cnnc1CNS(=O)(=O)c1c(N)cc(Br)cc1Br.
What is the InChIKey of 2-amino-4,6-dibromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is WUJABJGDXHXURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2N5O2S/c1-17-5-14-16-9(17)4-15-20(18,19)10-7(12)2-6(11)3-8(10)13/h2-3,5,15H,4,13H2,1H3.
What are the key properties of 2-amino-4,6-dibromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
2-amino-4,6-dibromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 425.11 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-dibromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 61126563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).