1-(3,5-dimethylphenyl)-1H-1,2,3,4-tetrazole-5-thiol

• ChemBase ID: 115368
• Molecular Formular: C9H10N4S
• Molecular Mass: 206.2675
• Monoisotopic Mass: 206.06261734
• SMILES: n1(c(nnn1)S)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1nnnc1S
• InChI: InChI=1S/C9H10N4S/c1-6-3-7(2)5-8(4-6)13-9(14)10-11-12-13/h3-5H,1-2H3,(H,10,12,14)
• InChIKey: VRIHMSSVQBZMAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)-1H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)-1,2,3,4-tetrazole-5-thiol
• Synonyms: 1-(3,5-dimethylphenyl)-1H-tetrazole-5-thiol

Database IDs

• MDL Number: MFCD06382857
• PubChem SID: 162101299
• PubChem CID: 2474300

CALCULATED PROPERTIES

• Acid pKa: 7.7069163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8123825
• LogD (pH = 7.4): 2.6487873
• Log P: 2.81497
• Molar Refractivity: 60.5584 cm^3
• Polarizability: 22.25571 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Partition Coefficient: 1.876
• Hydrophobicity(logP): 2.881

Product Information

• Purity: 95%; 95+%