5-bromo-3-methyl-N-(2,4,6-trifluorophenyl)triazole-4-sulfonamide

C9H6BrF3N4O2S — CID 106468063

IUPAC5-bromo-3-methyl-N-(2,4,6-trifluorophenyl)triazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)Nc1c(F)cc(F)cc1F
InChIInChI=1S/C9H6BrF3N4O2S/c1-17-9(8(10)14-16-17)20(18,19)15-7-5(12)2-4(11)3-6(7)13/h2-3,15H,1H3
InChIKeyBPELIGRLNOCQLG-UHFFFAOYSA-N
MW371.14 g/mol
LogP1.80
Rot. Bonds3

About 5-bromo-3-methyl-N-(2,4,6-trifluorophenyl)triazole-4-sulfonamide

5-bromo-3-methyl-N-(2,4,6-trifluorophenyl)triazole-4-sulfonamide (PubChem CID 106468063) has the molecular formula C9H6BrF3N4O2S and a molecular weight of 371.14 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-(2,4,6-trifluorophenyl)triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-(2,4,6-trifluorophenyl)triazole-4-sulfonamide
PubChem CID106468063
Molecular FormulaC9H6BrF3N4O2S
Molecular Weight371.14 g/mol
Exact Mass369.93
IUPAC Name5-bromo-3-methyl-N-(2,4,6-trifluorophenyl)triazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)Nc1c(F)cc(F)cc1F
InChIInChI=1S/C9H6BrF3N4O2S/c1-17-9(8(10)14-16-17)20(18,19)15-7-5(12)2-4(11)3-6(7)13/h2-3,15H,1H3
InChIKeyBPELIGRLNOCQLG-UHFFFAOYSA-N
XLogP1.80
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.14
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-(3-fluoro-4-hydroxyphenyl)-3-methyltriazole-4-sulfonamide
CID 106466759
5-bromo-N-[1-(2,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide
CID 106467672
5-bromo-3-methyl-N-(4-methylsulfanylphenyl)triazole-4-sulfonamide
CID 103354457
5-bromo-N-(4-bromo-2-ethylphenyl)-3-methyltriazole-4-sulfonamide
CID 106466685
N-(6-amino-2,3-dimethylphenyl)-5-bromo-3-methyltriazole-4-sulfonamide
CID 106465497
5-bromo-3-methyl-N-naphthalen-2-yltriazole-4-sulfonamide
CID 103354389
N-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide
CID 106465418
5-bromo-N-(2-hydroxy-4-methylphenyl)-3-methyltriazole-4-sulfonamide
CID 106466748
4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid
CID 106465739
5-bromo-3-methyl-N-quinoxalin-6-yltriazole-4-sulfonamide
CID 103354478
5-bromo-N-[1-(2,6-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide
CID 103354519
4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-3-hydroxybenzoic acid
CID 106465733

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-(2,4,6-trifluorophenyl)triazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-(2,4,6-trifluorophenyl)triazole-4-sulfonamide (CID 106468063) is 5-bromo-3-methyl-N-(2,4,6-trifluorophenyl)triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-(2,4,6-trifluorophenyl)triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-(2,4,6-trifluorophenyl)triazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)Nc1c(F)cc(F)cc1F.
What is the InChIKey of 5-bromo-3-methyl-N-(2,4,6-trifluorophenyl)triazole-4-sulfonamide?
The InChIKey is BPELIGRLNOCQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N4O2S/c1-17-9(8(10)14-16-17)20(18,19)15-7-5(12)2-4(11)3-6(7)13/h2-3,15H,1H3.
What are the key properties of 5-bromo-3-methyl-N-(2,4,6-trifluorophenyl)triazole-4-sulfonamide?
5-bromo-3-methyl-N-(2,4,6-trifluorophenyl)triazole-4-sulfonamide has a molecular weight of 371.14 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-(2,4,6-trifluorophenyl)triazole-4-sulfonamide is sourced from PubChem (CID 106468063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).