1-bromo-N-[2-(triazol-1-yl)phenyl]methanesulfonamide

C9H9BrN4O2S — CID 83084408

IUPAC1-bromo-N-[2-(triazol-1-yl)phenyl]methanesulfonamide
SMILESO=S(=O)(CBr)Nc1ccccc1-n1ccnn1
InChIInChI=1S/C9H9BrN4O2S/c10-7-17(15,16)12-8-3-1-2-4-9(8)14-6-5-11-13-14/h1-6,12H,7H2
InChIKeyFSGSHUDDXWSQCJ-UHFFFAOYSA-N
MW317.17 g/mol
LogP1.36
Rot. Bonds4

About 1-bromo-N-[2-(triazol-1-yl)phenyl]methanesulfonamide

1-bromo-N-[2-(triazol-1-yl)phenyl]methanesulfonamide (PubChem CID 83084408) has the molecular formula C9H9BrN4O2S and a molecular weight of 317.17 g/mol. Its IUPAC name is 1-bromo-N-[2-(triazol-1-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[2-(triazol-1-yl)phenyl]methanesulfonamide
PubChem CID83084408
Molecular FormulaC9H9BrN4O2S
Molecular Weight317.17 g/mol
Exact Mass315.96
IUPAC Name1-bromo-N-[2-(triazol-1-yl)phenyl]methanesulfonamide
SMILESO=S(=O)(CBr)Nc1ccccc1-n1ccnn1
InChIInChI=1S/C9H9BrN4O2S/c10-7-17(15,16)12-8-3-1-2-4-9(8)14-6-5-11-13-14/h1-6,12H,7H2
InChIKeyFSGSHUDDXWSQCJ-UHFFFAOYSA-N
XLogP1.36
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[2-(triazol-1-yl)phenyl]methanesulfonamide?
The IUPAC name of 1-bromo-N-[2-(triazol-1-yl)phenyl]methanesulfonamide (CID 83084408) is 1-bromo-N-[2-(triazol-1-yl)phenyl]methanesulfonamide.
What is the SMILES notation for 1-bromo-N-[2-(triazol-1-yl)phenyl]methanesulfonamide?
The canonical SMILES for 1-bromo-N-[2-(triazol-1-yl)phenyl]methanesulfonamide is O=S(=O)(CBr)Nc1ccccc1-n1ccnn1.
What is the InChIKey of 1-bromo-N-[2-(triazol-1-yl)phenyl]methanesulfonamide?
The InChIKey is FSGSHUDDXWSQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O2S/c10-7-17(15,16)12-8-3-1-2-4-9(8)14-6-5-11-13-14/h1-6,12H,7H2.
What are the key properties of 1-bromo-N-[2-(triazol-1-yl)phenyl]methanesulfonamide?
1-bromo-N-[2-(triazol-1-yl)phenyl]methanesulfonamide has a molecular weight of 317.17 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[2-(triazol-1-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 83084408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).