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

• ChemBase ID: 261559
• Molecular Formular: C4H8N4
• Molecular Mass: 112.13312
• Monoisotopic Mass: 112.07489628
• SMILES: n1n[nH]c(n1)C(C)C
• Canonical SMILES: CC(c1nnn[nH]1)C
• InChI: InChI=1S/C4H8N4/c1-3(2)4-5-7-8-6-4/h3H,1-2H3,(H,5,6,7,8)
• InChIKey: RFFXUEDBNNOGDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-isopropyl-1H-1,2,3,4-tetrazole
• Synonyms: 5-(propan-2-yl)-1H-1,2,3,4-tetrazole; 5-isopropyl-1H-tetrazole

Database IDs

• CAS Number: 6280-28-0
• MDL Number: MFCD11155443; MFCD20502731
• PubChem SID: 164317469
• PubChem CID: 223442

CALCULATED PROPERTIES

• Acid pKa: 4.996256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.006055353
• LogD (pH = 7.4): -0.9528368
• Log P: 0.5956225
• Molar Refractivity: 31.9607 cm^3
• Polarizability: 10.8827305 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.734

Product Information

• Purity: 95%