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

• ChemBase ID: 41831
• Molecular Formular: C11H9N5S
• Molecular Mass: 243.28766
• Monoisotopic Mass: 243.05786631
• SMILES: c12nc(nn1c(/C=C/c1sccc1)ccn2)N
• Canonical SMILES: Nc1nn2c(n1)nccc2/C=C/c1cccs1
• InChI: InChI=1S/C11H9N5S/c12-10-14-11-13-6-5-8(16(11)15-10)3-4-9-2-1-7-17-9/h1-7H,(H2,12,15)/b4-3+
• InChIKey: LNGIJABQYBEVQT-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00232515
• PubChem SID: 162046594
• PubChem CID: 5706844

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.2351103
• LogD (pH = 7.4): 2.2351358
• Log P: 2.2351363
• Molar Refractivity: 80.4735 cm^3
• Polarizability: 24.505344 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.83596
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 259 - 261 °C; 259-261°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%