N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide

C₁₂H₁₆N₄O₂S — CID 155523418

About N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide

N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide (PubChem CID 155523418) has the molecular formula C₁₂H₁₆N₄O₂S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide
• PubChem CID: 155523418
• Molecular Formula: C₁₂H₁₆N₄O₂S
• Molecular Weight: 280.35 g/mol
• Exact Mass: 280.10
• IUPAC Name: N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide
• SMILES: Cc1nnc(C)n1-c1ccccc1CNS(C)(=O)=O
• InChI: InChI=1S/C12H16N4O2S/c1-9-14-15-10(2)16(9)12-7-5-4-6-11(12)8-13-19(3,17)18/h4-7,13H,8H2,1-3H3
• InChIKey: KWHFCWFYFHHJTG-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	280.35
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide?

The IUPAC name of N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide (CID 155523418) is N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide?

The canonical SMILES for N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide is Cc1nnc(C)n1-c1ccccc1CNS(C)(=O)=O.

What is the InChIKey of N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide?

The InChIKey is KWHFCWFYFHHJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-9-14-15-10(2)16(9)12-7-5-4-6-11(12)8-13-19(3,17)18/h4-7,13H,8H2,1-3H3.

What are the key properties of N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide?

N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide has a molecular weight of 280.35 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 155523418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155523418 — identifiers, structure, computed properties (public domain)

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