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

• ChemBase ID: 179938
• Molecular Formular: C9H5ClN4O
• Molecular Mass: 220.6152
• Monoisotopic Mass: 220.01518848
• SMILES: Clc1cc2nc(c3ccco3)nn2cn1
• Canonical SMILES: Clc1ncn2c(c1)nc(n2)c1ccco1
• InChI: InChI=1S/C9H5ClN4O/c10-7-4-8-12-9(6-2-1-3-15-6)13-14(8)5-11-7/h1-5H
• InChIKey: FSGASQRPVMDFJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164235848
• PubChem CID: 71753069

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3406212
• LogD (pH = 7.4): 2.3406265
• Log P: 2.3406265
• Molar Refractivity: 76.6158 cm^3
• Polarizability: 20.673382 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true