1-[(4-methoxyphenyl)methyl]-1H-1,2,3,4-tetrazole-5-thiol

• ChemBase ID: 250761
• Molecular Formular: C9H10N4OS
• Molecular Mass: 222.2669
• Monoisotopic Mass: 222.05753196
• SMILES: n1(c(nnn1)S)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1nnnc1S
• InChI: InChI=1S/C9H10N4OS/c1-14-8-4-2-7(3-5-8)6-13-9(15)10-11-12-13/h2-5H,6H2,1H3,(H,10,12,15)
• InChIKey: DHSRMNZHPIXYOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-1H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrazole-5-thiol
• Synonyms: 1-(4-methoxybenzyl)-1H-tetrazole-5-thiol

Database IDs

• MDL Number: MFCD00450162
• PubChem SID: 164306671
• PubChem CID: 789718

CALCULATED PROPERTIES

• Acid pKa: 7.3767276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6914564
• LogD (pH = 7.4): 1.4009898
• Log P: 1.6969707
• Molar Refractivity: 72.0935 cm^3
• Polarizability: 22.359613 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 1.247

Product Information

• Purity: 95%