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

• ChemBase ID: 237403
• Molecular Formular: C16H26N4S
• Molecular Mass: 306.46944
• Monoisotopic Mass: 306.18781785
• SMILES: c12n(c(c(c(n2)C)CCCCCCCCC)C)nc(n1)S
• Canonical SMILES: CCCCCCCCCc1c(C)nc2n(c1C)nc(n2)S
• InChI: InChI=1S/C16H26N4S/c1-4-5-6-7-8-9-10-11-14-12(2)17-15-18-16(21)19-20(15)13(14)3/h4-11H2,1-3H3,(H,19,21)
• InChIKey: YVFIFMDVQDUZRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655079
• PubChem SID: 164293313
• PubChem CID: 4848551

CALCULATED PROPERTIES

• Acid pKa: 9.498093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.3854055
• LogD (pH = 7.4): 5.382127
• Log P: 5.385448
• Molar Refractivity: 103.1511 cm^3
• Polarizability: 34.61333 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.948

Product Information

• Purity: 95%