6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thiol

• ChemBase ID: 260952
• Molecular Formular: C11H16N4S
• Molecular Mass: 236.33654
• Monoisotopic Mass: 236.10956753
• SMILES: c12n(c(c(c(n2)C)CCCC)C)nc(n1)S
• Canonical SMILES: CCCCc1c(C)nc2n(c1C)nc(n2)S
• InChI: InChI=1S/C11H16N4S/c1-4-5-6-9-7(2)12-10-13-11(16)14-15(10)8(9)3/h4-6H2,1-3H3,(H,14,16)
• InChIKey: RWWSALCPFWNLQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thiol
• IUPAC Traditional name: 6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thiol
• Synonyms: 6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thiol

Database IDs

• MDL Number: MFCD12197270
• PubChem SID: 164316862
• PubChem CID: 45791673

CALCULATED PROPERTIES

• Acid pKa: 9.57958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1625695
• LogD (pH = 7.4): 3.1598496
• Log P: 3.1626046
• Molar Refractivity: 80.1461 cm^3
• Polarizability: 25.40814 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 3.277

Product Information

• Purity: 95%