5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonyl chloride

• ChemBase ID: 72230
• Molecular Formular: C7H7ClN4O2S
• Molecular Mass: 246.67408
• Monoisotopic Mass: 245.99782416
• SMILES: c1(nc2n(n1)c(cc(n2)C)C)S(=O)(=O)Cl
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)S(=O)(=O)Cl
• InChI: InChI=1S/C7H7ClN4O2S/c1-4-3-5(2)12-6(9-4)10-7(11-12)15(8,13)14/h3H,1-2H3
• InChIKey: RRSWSFWNULDHMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonyl chloride
• IUPAC Traditional name: 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-sulfonyl chloride
• Synonyms: 5,7-Dimethyl[1,2,4]triazolo[1,5-a]-pyrimidine-2-sulfonyl chloride

Database IDs

• PubChem SID: 162104272
• PubChem CID: 611232

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1685731
• LogD (pH = 7.4): 1.1685731
• Log P: 1.1685731
• Molar Refractivity: 67.4863 cm^3
• Polarizability: 21.322224 Å^3
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT