5-bromo-N-[1-(4-fluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide

C11H12BrFN4O2S — CID 106467834

IUPAC5-bromo-N-[1-(4-fluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide
SMILESCC(NS(=O)(=O)c1c(Br)nnn1C)c1ccc(F)cc1
InChIInChI=1S/C11H12BrFN4O2S/c1-7(8-3-5-9(13)6-4-8)15-20(18,19)11-10(12)14-16-17(11)2/h3-7,15H,1-2H3
InChIKeyHSVXGUMCDUKODG-UHFFFAOYSA-N
MW363.21 g/mol
LogP1.76
Rot. Bonds4

About 5-bromo-N-[1-(4-fluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide

5-bromo-N-[1-(4-fluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide (PubChem CID 106467834) has the molecular formula C11H12BrFN4O2S and a molecular weight of 363.21 g/mol. Its IUPAC name is 5-bromo-N-[1-(4-fluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[1-(4-fluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide
PubChem CID106467834
Molecular FormulaC11H12BrFN4O2S
Molecular Weight363.21 g/mol
Exact Mass361.98
IUPAC Name5-bromo-N-[1-(4-fluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide
SMILESCC(NS(=O)(=O)c1c(Br)nnn1C)c1ccc(F)cc1
InChIInChI=1S/C11H12BrFN4O2S/c1-7(8-3-5-9(13)6-4-8)15-20(18,19)11-10(12)14-16-17(11)2/h3-7,15H,1-2H3
InChIKeyHSVXGUMCDUKODG-UHFFFAOYSA-N
XLogP1.76
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(4-fluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-[1-(4-fluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide (CID 106467834) is 5-bromo-N-[1-(4-fluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-[1-(4-fluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-[1-(4-fluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide is CC(NS(=O)(=O)c1c(Br)nnn1C)c1ccc(F)cc1.
What is the InChIKey of 5-bromo-N-[1-(4-fluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide?
The InChIKey is HSVXGUMCDUKODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN4O2S/c1-7(8-3-5-9(13)6-4-8)15-20(18,19)11-10(12)14-16-17(11)2/h3-7,15H,1-2H3.
What are the key properties of 5-bromo-N-[1-(4-fluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide?
5-bromo-N-[1-(4-fluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide has a molecular weight of 363.21 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(4-fluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106467834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).