1-[4-(propan-2-yl)phenyl]-1H-1,2,3,4-tetrazole-5-thiol

• ChemBase ID: 247599
• Molecular Formular: C10H12N4S
• Molecular Mass: 220.29408
• Monoisotopic Mass: 220.0782674
• SMILES: n1(c(nnn1)S)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)n1nnnc1S)C
• InChI: InChI=1S/C10H12N4S/c1-7(2)8-3-5-9(6-4-8)14-10(15)11-12-13-14/h3-7H,1-2H3,(H,11,13,15)
• InChIKey: GLESZQGPJXOSSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(propan-2-yl)phenyl]-1H-1,2,3,4-tetrazole-5-thiol
• IUPAC Traditional name: 1-(4-isopropylphenyl)-1,2,3,4-tetrazole-5-thiol
• Synonyms: 1-(4-isopropylphenyl)-1H-tetrazole-5-thiol

Database IDs

• MDL Number: MFCD06655442
• PubChem SID: 164303509
• PubChem CID: 2560483

CALCULATED PROPERTIES

• Acid pKa: 7.7252665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0306556
• LogD (pH = 7.4): 2.8726034
• Log P: 3.0331366
• Molar Refractivity: 64.6668 cm^3
• Polarizability: 24.17234 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 3.31

Product Information

• Purity: 95%