7-(thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

• ChemBase ID: 41829
• Molecular Formular: C9H7N5S
• Molecular Mass: 217.25038
• Monoisotopic Mass: 217.04221625
• SMILES: n12c(nc(n2)N)nccc1c1sccc1
• Canonical SMILES: Nc1nn2c(n1)nccc2c1cccs1
• InChI: InChI=1S/C9H7N5S/c10-8-12-9-11-4-3-6(14(9)13-8)7-2-1-5-15-7/h1-5H,(H2,10,13)
• InChIKey: OOOMCZWDEQGXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
• IUPAC Traditional name: 7-(thiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
• Synonyms: 7-(2-Thienyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

Database IDs

• CAS Number: 338793-17-2
• MDL Number: MFCD00232507
• PubChem SID: 162046592
• PubChem CID: 2764125

CALCULATED PROPERTIES

• Acid pKa: 14.825464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4067653
• LogD (pH = 7.4): 1.4067869
• Log P: 1.4067872
• Molar Refractivity: 70.1549 cm^3
• Polarizability: 22.262636 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254 °C; 252-254°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%