3-[(4-chlorophenyl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidine-7-thiol

• ChemBase ID: 116655
• Molecular Formular: C11H8ClN5S
• Molecular Mass: 277.73272
• Monoisotopic Mass: 277.01889396
• SMILES: n1(nnc2c1ncnc2S)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc2c1ncnc2S
• InChI: InChI=1S/C11H8ClN5S/c12-8-3-1-7(2-4-8)5-17-10-9(15-16-17)11(18)14-6-13-10/h1-4,6H,5H2,(H,13,14,18)
• InChIKey: NGONDBBIVMEHGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)methyl]-3H-[1,2,3]triazolo[4,5-d]pyrimidine-7-thiol
• IUPAC Traditional name: 3-[(4-chlorophenyl)methyl]-[1,2,3]triazolo[4,5-d]pyrimidine-7-thiol
• Synonyms: 3-(4-chlorobenzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine-7-thiol

Database IDs

• MDL Number: MFCD07774509
• PubChem SID: 162101639
• PubChem CID: 6409928

CALCULATED PROPERTIES

• Acid pKa: 7.121734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.875224
• LogD (pH = 7.4): 2.4528544
• Log P: 2.8850925
• Molar Refractivity: 83.6317 cm^3
• Polarizability: 27.634476 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.56759

Product Information

• Purity: 95+%