5-tert-butyl-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidine

• ChemBase ID: 260934
• Molecular Formular: C9H11ClN4
• Molecular Mass: 210.66344
• Monoisotopic Mass: 210.06722405
• SMILES: n12c(nc(cc1Cl)C(C)(C)C)ncn2
• Canonical SMILES: Clc1cc(nc2n1ncn2)C(C)(C)C
• InChI: InChI=1S/C9H11ClN4/c1-9(2,3)6-4-7(10)14-8(13-6)11-5-12-14/h4-5H,1-3H3
• InChIKey: SMOUGYDUFWHMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 5-tert-butyl-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidine
• Synonyms: 5-tert-butyl-7-chloro-[1,2,4]triazolo[1,5-a]pyrimidine

Database IDs

• MDL Number: MFCD09041836
• PubChem SID: 164316844
• PubChem CID: 16768271

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4625137
• LogD (pH = 7.4): 2.4625144
• Log P: 2.4625146
• Molar Refractivity: 66.7047 cm^3
• Polarizability: 20.76123 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.138

Product Information

• Purity: 95%