5-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-3-methyltriazole-4-sulfonamide

C11H13BrN4O3S — CID 106898556

IUPAC5-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C11H13BrN4O3S/c1-16-11(10(12)13-15-16)20(18,19)14-9(7-17)8-5-3-2-4-6-8/h2-6,9,14,17H,7H2,1H3/t9-/m0/s1
InChIKeyMUXJIAQEGRVWSY-VIFPVBQESA-N
MW361.22 g/mol
LogP0.59
Rot. Bonds5

About 5-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-3-methyltriazole-4-sulfonamide

5-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-3-methyltriazole-4-sulfonamide (PubChem CID 106898556) has the molecular formula C11H13BrN4O3S and a molecular weight of 361.22 g/mol. Its IUPAC name is 5-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-3-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-3-methyltriazole-4-sulfonamide
PubChem CID106898556
Molecular FormulaC11H13BrN4O3S
Molecular Weight361.22 g/mol
Exact Mass359.99
IUPAC Name5-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-3-methyltriazole-4-sulfonamide
SMILESCn1nnc(Br)c1S(=O)(=O)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C11H13BrN4O3S/c1-16-11(10(12)13-15-16)20(18,19)14-9(7-17)8-5-3-2-4-6-8/h2-6,9,14,17H,7H2,1H3/t9-/m0/s1
InChIKeyMUXJIAQEGRVWSY-VIFPVBQESA-N
XLogP0.59
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-[1-(2,6-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide
CID 103354519
5-bromo-N-[1-(3-fluoro-4-methylphenyl)ethyl]-3-methyltriazole-4-sulfonamide
CID 103354635
5-bromo-N-[1-(2-fluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide
CID 106467426
5-bromo-N-[1-(2,5-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide
CID 106467662
5-bromo-N-[1-(2,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide
CID 106467672
5-bromo-N-[1-(3,4-difluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide
CID 106467673
5-bromo-N-[1-(4-fluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide
CID 106467834
5-bromo-N-[1-(3-fluorophenyl)ethyl]-3-methyltriazole-4-sulfonamide
CID 106467850
5-bromo-3-methyl-N-[1-(4-methylphenyl)ethyl]triazole-4-sulfonamide
CID 103354517
5-bromo-3-methyl-N-(1-phenylpropyl)triazole-4-sulfonamide
CID 103354549
5-bromo-3-methyl-N-[1-(4-methylphenyl)propyl]triazole-4-sulfonamide
CID 103354562
5-bromo-3-methyl-N-[(1S)-1-phenylethyl]triazole-4-sulfonamide
CID 103354572

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-3-methyltriazole-4-sulfonamide?
The IUPAC name of 5-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-3-methyltriazole-4-sulfonamide (CID 106898556) is 5-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-3-methyltriazole-4-sulfonamide.
What is the SMILES notation for 5-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-3-methyltriazole-4-sulfonamide?
The canonical SMILES for 5-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-3-methyltriazole-4-sulfonamide is Cn1nnc(Br)c1S(=O)(=O)N[C@@H](CO)c1ccccc1.
What is the InChIKey of 5-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-3-methyltriazole-4-sulfonamide?
The InChIKey is MUXJIAQEGRVWSY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13BrN4O3S/c1-16-11(10(12)13-15-16)20(18,19)14-9(7-17)8-5-3-2-4-6-8/h2-6,9,14,17H,7H2,1H3/t9-/m0/s1.
What are the key properties of 5-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-3-methyltriazole-4-sulfonamide?
5-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-3-methyltriazole-4-sulfonamide has a molecular weight of 361.22 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1R)-2-hydroxy-1-phenylethyl]-3-methyltriazole-4-sulfonamide is sourced from PubChem (CID 106898556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).