5-bromo-3-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]triazole-4-sulfonamide

C9H13BrN6O2S — CID 103354581

IUPAC5-bromo-3-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]triazole-4-sulfonamide
SMILESCc1cnn(CCNS(=O)(=O)c2c(Br)nnn2C)c1
InChIInChI=1S/C9H13BrN6O2S/c1-7-5-11-16(6-7)4-3-12-19(17,18)9-8(10)13-14-15(9)2/h5-6,12H,3-4H2,1-2H3
InChIKeyYOPXLFIWGUUBAS-UHFFFAOYSA-N
MW349.21 g/mol
LogP0.06
Rot. Bonds5

About 5-bromo-3-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]triazole-4-sulfonamide

5-bromo-3-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]triazole-4-sulfonamide (PubChem CID 103354581) has the molecular formula C9H13BrN6O2S and a molecular weight of 349.21 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]triazole-4-sulfonamide
PubChem CID103354581
Molecular FormulaC9H13BrN6O2S
Molecular Weight349.21 g/mol
Exact Mass348.00
IUPAC Name5-bromo-3-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]triazole-4-sulfonamide
SMILESCc1cnn(CCNS(=O)(=O)c2c(Br)nnn2C)c1
InChIInChI=1S/C9H13BrN6O2S/c1-7-5-11-16(6-7)4-3-12-19(17,18)9-8(10)13-14-15(9)2/h5-6,12H,3-4H2,1-2H3
InChIKeyYOPXLFIWGUUBAS-UHFFFAOYSA-N
XLogP0.06
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]triazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]triazole-4-sulfonamide (CID 103354581) is 5-bromo-3-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]triazole-4-sulfonamide is Cc1cnn(CCNS(=O)(=O)c2c(Br)nnn2C)c1.
What is the InChIKey of 5-bromo-3-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]triazole-4-sulfonamide?
The InChIKey is YOPXLFIWGUUBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN6O2S/c1-7-5-11-16(6-7)4-3-12-19(17,18)9-8(10)13-14-15(9)2/h5-6,12H,3-4H2,1-2H3.
What are the key properties of 5-bromo-3-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]triazole-4-sulfonamide?
5-bromo-3-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]triazole-4-sulfonamide has a molecular weight of 349.21 g/mol, XLogP of 0.06, 5 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-[2-(4-methylpyrazol-1-yl)ethyl]triazole-4-sulfonamide is sourced from PubChem (CID 103354581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).