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

• ChemBase ID: 251140
• Molecular Formular: C10H12N4
• Molecular Mass: 188.22908
• Monoisotopic Mass: 188.1061964
• SMILES: n1n[nH]c(n1)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)c1nnn[nH]1)C
• InChI: InChI=1S/C10H12N4/c1-7(2)8-3-5-9(6-4-8)10-11-13-14-12-10/h3-7H,1-2H3,(H,11,12,13,14)
• InChIKey: SZGJVSUTMOTAIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03069379
• PubChem SID: 164307050
• PubChem CID: 858905

CALCULATED PROPERTIES

• Acid pKa: 4.3172617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4259369
• LogD (pH = 7.4): 0.90115196
• Log P: 2.498815
• Molar Refractivity: 67.611 cm^3
• Polarizability: 21.107136 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 2.422

Product Information

• Purity: 95%