6-(4-fluorophenyl)-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 40719
• Molecular Formular: C12H10FN5S
• Molecular Mass: 275.3047032
• Monoisotopic Mass: 275.06409457
• SMILES: n12c(nc(n2)SC)ncc(c1N)c1ccc(cc1)F
• Canonical SMILES: CSc1nn2c(n1)ncc(c2N)c1ccc(cc1)F
• InChI: InChI=1S/C12H10FN5S/c1-19-12-16-11-15-6-9(10(14)18(11)17-12)7-2-4-8(13)5-3-7/h2-6H,14H2,1H3
• InChIKey: MXUFDVCCIDBVGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-fluorophenyl)-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 6-(4-fluorophenyl)-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 7-Amino-6-(4-fluorophenyl)-2-(methylthio)[1,2,4]triazolo[1,5-a]pyrimidine; 6-(4-fluorophenyl)-2-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-amine; 6-(4-Fluorophenyl)-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Database IDs

• CAS Number: 338394-83-5
• MDL Number: MFCD00138905
• PubChem SID: 162045482
• PubChem CID: 2774725

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5698476
• LogD (pH = 7.4): 2.569848
• Log P: 2.569848
• Molar Refractivity: 85.6161 cm^3
• Polarizability: 28.176075 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288 °C; 286-288°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%