trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-thiol

• ChemBase ID: 258959
• Molecular Formular: C8H10N4S
• Molecular Mass: 194.2568
• Monoisotopic Mass: 194.06261734
• SMILES: c12n(c(c(c(n2)C)C)C)nc(n1)S
• Canonical SMILES: Sc1nc2n(n1)c(C)c(c(n2)C)C
• InChI: InChI=1S/C8H10N4S/c1-4-5(2)9-7-10-8(13)11-12(7)6(4)3/h1-3H3,(H,11,13)
• InChIKey: WOGNXXSMPUSFMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01240549
• PubChem SID: 164314869
• PubChem CID: 684897

CALCULATED PROPERTIES

• Acid pKa: 9.352739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8288397
• LogD (pH = 7.4): 1.8242646
• Log P: 1.8288987
• Molar Refractivity: 66.3431 cm^3
• Polarizability: 19.896954 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.237

Product Information

• Purity: 95%