ethyl 7-amino-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase ID: 79204
• Molecular Formular: C9H11N5O2S
• Molecular Mass: 253.28094
• Monoisotopic Mass: 253.06334562
• SMILES: n12c(nc(n1)SC)ncc(c2N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2n(c1N)nc(n2)SC
• InChI: InChI=1S/C9H11N5O2S/c1-3-16-7(15)5-4-11-8-12-9(17-2)13-14(8)6(5)10/h4H,3,10H2,1-2H3
• InChIKey: GULODKWZYHQFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-amino-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 7-amino-2-(methylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• Synonyms: ethyl 7-amino-2-(methylthio)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Database IDs

• CAS Number: 90559-98-1
• MDL Number: MFCD00067816
• PubChem SID: 162043967
• PubChem CID: 2774832

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7902056
• LogD (pH = 7.4): 1.7902057
• Log P: 1.7902057
• Molar Refractivity: 77.0374 cm^3
• Polarizability: 23.949032 Å^3
• Polar Surface Area: 95.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%