2-(methoxymethyl)-[1,2,4]triazolo[1,5-c]quinazoline-5-thiol

• ChemBase ID: 122781
• Molecular Formular: C11H10N4OS
• Molecular Mass: 246.2883
• Monoisotopic Mass: 246.05753196
• SMILES: n12c(nc(n2)COC)c2c(nc1S)cccc2
• Canonical SMILES: COCc1nn2c(n1)c1ccccc1nc2S
• InChI: InChI=1S/C11H10N4OS/c1-16-6-9-13-10-7-4-2-3-5-8(7)12-11(17)15(10)14-9/h2-5H,6H2,1H3,(H,12,17)
• InChIKey: FXPKEYVTMIZJCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-[1,2,4]triazolo[1,5-c]quinazoline-5-thiol
• IUPAC Traditional name: 2-(methoxymethyl)-[1,2,4]triazolo[1,5-c]quinazoline-5-thiol
• Synonyms: 2-(methoxymethyl)-[1,2,4]triazolo[1,5-c]quinazoline-5-thiol

Database IDs

• PubChem SID: 162217134
• PubChem CID: 16653112

CALCULATED PROPERTIES

• Acid pKa: 7.7236977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5354803
• LogD (pH = 7.4): 2.3766232
• Log P: 2.5380082
• Molar Refractivity: 77.5868 cm^3
• Polarizability: 26.464931 Å^3
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true