5-bromo-3-methyl-N-[(1S)-1-phenylethyl]triazole-4-sulfonamide

C11H13BrN4O2S — CID 103354572

IUPAC5-bromo-3-methyl-N-[(1S)-1-phenylethyl]triazole-4-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1c(Br)nnn1C)c1ccccc1
InChIInChI=1S/C11H13BrN4O2S/c1-8(9-6-4-3-5-7-9)14-19(17,18)11-10(12)13-15-16(11)2/h3-8,14H,1-2H3/t8-/m0/s1
InChIKeyTYKJWNPWIOTTNP-QMMMGPOBSA-N
MW345.22 g/mol
LogP1.62
Rot. Bonds4

About 5-bromo-3-methyl-N-[(1S)-1-phenylethyl]triazole-4-sulfonamide

5-bromo-3-methyl-N-[(1S)-1-phenylethyl]triazole-4-sulfonamide (PubChem CID 103354572) has the molecular formula C11H13BrN4O2S and a molecular weight of 345.22 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[(1S)-1-phenylethyl]triazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-[(1S)-1-phenylethyl]triazole-4-sulfonamide
PubChem CID103354572
Molecular FormulaC11H13BrN4O2S
Molecular Weight345.22 g/mol
Exact Mass343.99
IUPAC Name5-bromo-3-methyl-N-[(1S)-1-phenylethyl]triazole-4-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1c(Br)nnn1C)c1ccccc1
InChIInChI=1S/C11H13BrN4O2S/c1-8(9-6-4-3-5-7-9)14-19(17,18)11-10(12)13-15-16(11)2/h3-8,14H,1-2H3/t8-/m0/s1
InChIKeyTYKJWNPWIOTTNP-QMMMGPOBSA-N
XLogP1.62
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 51.62
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-[(1S)-1-phenylethyl]triazole-4-sulfonamide?
The IUPAC name of 5-bromo-3-methyl-N-[(1S)-1-phenylethyl]triazole-4-sulfonamide (CID 103354572) is 5-bromo-3-methyl-N-[(1S)-1-phenylethyl]triazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-3-methyl-N-[(1S)-1-phenylethyl]triazole-4-sulfonamide?
The canonical SMILES for 5-bromo-3-methyl-N-[(1S)-1-phenylethyl]triazole-4-sulfonamide is C[C@H](NS(=O)(=O)c1c(Br)nnn1C)c1ccccc1.
What is the InChIKey of 5-bromo-3-methyl-N-[(1S)-1-phenylethyl]triazole-4-sulfonamide?
The InChIKey is TYKJWNPWIOTTNP-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13BrN4O2S/c1-8(9-6-4-3-5-7-9)14-19(17,18)11-10(12)13-15-16(11)2/h3-8,14H,1-2H3/t8-/m0/s1.
What are the key properties of 5-bromo-3-methyl-N-[(1S)-1-phenylethyl]triazole-4-sulfonamide?
5-bromo-3-methyl-N-[(1S)-1-phenylethyl]triazole-4-sulfonamide has a molecular weight of 345.22 g/mol, XLogP of 1.62, 4 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-[(1S)-1-phenylethyl]triazole-4-sulfonamide is sourced from PubChem (CID 103354572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).