5-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)triazole-4-sulfonamide

C8H9BrN6O2S — CID 114112066

IUPAC5-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)triazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCc1ccncn1
InChIInChI=1S/C8H9BrN6O2S/c1-15-8(7(9)13-14-15)18(16,17)12-4-6-2-3-10-5-11-6/h2-3,5,12H,4H2,1H3
InChIKeyWWDDYYJYPMQMGH-UHFFFAOYSA-N
MW333.17 g/mol
LogP-0.15
Rot. Bonds4

About 5-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)triazole-4-sulfonamide

5-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)triazole-4-sulfonamide (PubChem CID 114112066) has the molecular formula C8H9BrN6O2S and a molecular weight of 333.17 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)triazole-4-sulfonamide
PubChem CID114112066
Molecular FormulaC8H9BrN6O2S
Molecular Weight333.17 g/mol
Exact Mass331.97
IUPAC Name5-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)triazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)NCc1ccncn1
InChIInChI=1S/C8H9BrN6O2S/c1-15-8(7(9)13-14-15)18(16,17)12-4-6-2-3-10-5-11-6/h2-3,5,12H,4H2,1H3
InChIKeyWWDDYYJYPMQMGH-UHFFFAOYSA-N
XLogP-0.15
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-methyltriazole-4-sulfonamide
CID 106898518
5-bromo-3-methyl-N-(1H-pyrazol-4-ylmethyl)triazole-4-sulfonamide
CID 106466916
5-bromo-3-methyl-N-[(5-sulfamoylthiophen-2-yl)methyl]triazole-4-sulfonamide
CID 106466786
5-bromo-3-methyl-N-prop-2-ynyltriazole-4-sulfonamide
CID 106467331
5-bromo-N-(4-chlorobutyl)-3-methyltriazole-4-sulfonamide
CID 106846483
5-bromo-N-(2-hydroxy-3-methylbutyl)-3-methyltriazole-4-sulfonamide
CID 106466889
N-[(5-amino-2-hydroxyphenyl)methyl]-5-bromo-3-methyltriazole-4-sulfonamide
CID 106465490
5-bromo-N-(2-ethylsulfonylethyl)-3-methyltriazole-4-sulfonamide
CID 103354565
5-bromo-3-methyl-N-(2-sulfamoylethyl)triazole-4-sulfonamide
CID 106467356
5-bromo-N-but-2-ynyl-3-methyltriazole-4-sulfonamide
CID 106468202
5-(hydroxymethyl)-1-methyl-N-(pyrimidin-4-ylmethyl)pyrrole-3-sulfonamide
CID 106001980
5-bromo-3-methyl-N-[3-(methylamino)propyl]triazole-4-sulfonamide
CID 106466972

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)triazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)triazole-4-sulfonamide (CID 114112066) is 5-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)triazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)NCc1ccncn1.
What is the InChIKey of 5-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)triazole-4-sulfonamide?
The InChIKey is WWDDYYJYPMQMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN6O2S/c1-15-8(7(9)13-14-15)18(16,17)12-4-6-2-3-10-5-11-6/h2-3,5,12H,4H2,1H3.
What are the key properties of 5-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)triazole-4-sulfonamide?
5-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)triazole-4-sulfonamide has a molecular weight of 333.17 g/mol, XLogP of -0.15, 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-(pyrimidin-4-ylmethyl)triazole-4-sulfonamide is sourced from PubChem (CID 114112066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).