2-amino-6-butyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

• ChemBase ID: 312231
• Molecular Formular: C10H15N5O
• Molecular Mass: 221.259
• Monoisotopic Mass: 221.12766013
• SMILES: n12c(nc(n2)N)nc(c(c1O)CCCC)C
• Canonical SMILES: CCCCc1c(C)nc2n(c1O)nc(n2)N
• InChI: InChI=1S/C10H15N5O/c1-3-4-5-7-6(2)12-10-13-9(11)14-15(10)8(7)16/h16H,3-5H2,1-2H3,(H2,11,14)
• InChIKey: AAGFRPFQSWYMKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-butyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• IUPAC Traditional name: 2-amino-6-butyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
• Synonyms: 2-amino-6-butyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

Database IDs

• CAS Number: 873408-42-5
• MDL Number: MFCD08691862

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8264477
• LogD (pH = 7.4): 1.8135076
• Log P: 1.826636
• Molar Refractivity: 72.9212 cm^3
• Polarizability: 22.350962 Å^3
• Polar Surface Area: 89.33 Å^2