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

• ChemBase ID: 116600
• Molecular Formular: C12H11N5S
• Molecular Mass: 257.31424
• Monoisotopic Mass: 257.07351638
• SMILES: n1(nnc2c1ncnc2S)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Cn1nnc2c1ncnc2S
• InChI: InChI=1S/C12H11N5S/c1-8-2-4-9(5-3-8)6-17-11-10(15-16-17)12(18)14-7-13-11/h2-5,7H,6H2,1H3,(H,13,14,18)
• InChIKey: FRJFKOVMIYJMKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986801
• PubChem SID: 162101582
• PubChem CID: 10777537

CALCULATED PROPERTIES

• Acid pKa: 7.505825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.790363
• LogD (pH = 7.4): 2.5557086
• Log P: 2.794469
• Molar Refractivity: 83.8681 cm^3
• Polarizability: 27.513153 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.27359

Product Information

• Purity: 95+%