5-bromo-3-methyl-N-(1-phenylpropyl)triazole-4-sulfonamide

C12H15BrN4O2S — CID 103354549

IUPAC5-bromo-3-methyl-N-(1-phenylpropyl)triazole-4-sulfonamide
SMILESCCC(NS(=O)(=O)c1c(Br)nnn1C)c1ccccc1
InChIInChI=1S/C12H15BrN4O2S/c1-3-10(9-7-5-4-6-8-9)15-20(18,19)12-11(13)14-16-17(12)2/h4-8,10,15H,3H2,1-2H3
InChIKeyQHYGIWHVBKTZMM-UHFFFAOYSA-N
MW359.25 g/mol
LogP2.01
Rot. Bonds5

About 5-bromo-3-methyl-N-(1-phenylpropyl)triazole-4-sulfonamide

5-bromo-3-methyl-N-(1-phenylpropyl)triazole-4-sulfonamide (PubChem CID 103354549) has the molecular formula C12H15BrN4O2S and a molecular weight of 359.25 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-(1-phenylpropyl)triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-(1-phenylpropyl)triazole-4-sulfonamide
PubChem CID103354549
Molecular FormulaC12H15BrN4O2S
Molecular Weight359.25 g/mol
Exact Mass358.01
IUPAC Name5-bromo-3-methyl-N-(1-phenylpropyl)triazole-4-sulfonamide
SMILESCCC(NS(=O)(=O)c1c(Br)nnn1C)c1ccccc1
InChIInChI=1S/C12H15BrN4O2S/c1-3-10(9-7-5-4-6-8-9)15-20(18,19)12-11(13)14-16-17(12)2/h4-8,10,15H,3H2,1-2H3
InChIKeyQHYGIWHVBKTZMM-UHFFFAOYSA-N
XLogP2.01
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-(1-phenylpropyl)triazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-(1-phenylpropyl)triazole-4-sulfonamide (CID 103354549) is 5-bromo-3-methyl-N-(1-phenylpropyl)triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-(1-phenylpropyl)triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-(1-phenylpropyl)triazole-4-sulfonamide is CCC(NS(=O)(=O)c1c(Br)nnn1C)c1ccccc1.
What is the InChIKey of 5-bromo-3-methyl-N-(1-phenylpropyl)triazole-4-sulfonamide?
The InChIKey is QHYGIWHVBKTZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2S/c1-3-10(9-7-5-4-6-8-9)15-20(18,19)12-11(13)14-16-17(12)2/h4-8,10,15H,3H2,1-2H3.
What are the key properties of 5-bromo-3-methyl-N-(1-phenylpropyl)triazole-4-sulfonamide?
5-bromo-3-methyl-N-(1-phenylpropyl)triazole-4-sulfonamide has a molecular weight of 359.25 g/mol, XLogP of 2.01, 5 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-(1-phenylpropyl)triazole-4-sulfonamide is sourced from PubChem (CID 103354549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).