7-chloro-2-[(2E)-pent-2-en-2-yl]-[1,2,4]triazolo[1,5-c]pyrimidine

• ChemBase ID: 179928
• Molecular Formular: C10H11ClN4
• Molecular Mass: 222.67414
• Monoisotopic Mass: 222.06722405
• SMILES: C/C(=C\CC)/c1nn2c(cc(Cl)nc2)n1
• Canonical SMILES: CC/C=C(/c1nn2c(n1)cc(nc2)Cl)\C
• InChI: InChI=1S/C10H11ClN4/c1-3-4-7(2)10-13-9-5-8(11)12-6-15(9)14-10/h4-6H,3H2,1-2H3/b7-4+
• InChIKey: OTNZOQFAKPTFOA-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-[(2E)-pent-2-en-2-yl]-[1,2,4]triazolo[1,5-c]pyrimidine
• IUPAC Traditional name: 7-chloro-2-[(2E)-pent-2-en-2-yl]-[1,2,4]triazolo[1,5-c]pyrimidine

Database IDs

• PubChem SID: 164235838
• PubChem CID: 71753059

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6022875
• LogD (pH = 7.4): 3.6023161
• Log P: 3.6023164
• Molar Refractivity: 72.7175 cm^3
• Polarizability: 22.51028 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true