1-(propan-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 65798
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: n1cncn1C(C)C
• Canonical SMILES: CC(n1ncnc1)C
• InChI: InChI=1S/C5H9N3/c1-5(2)8-4-6-3-7-8/h3-5H,1-2H3
• InChIKey: RDTUDLGSHURRHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-isopropyl-1,2,4-triazole
• Synonyms: 1-Isopropyl-1H-1,2,4-triazole

Database IDs

• CAS Number: 63936-02-7
• MDL Number: MFCD18889704
• PubChem SID: 162031537
• PubChem CID: 12762443

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.48773837
• LogD (pH = 7.4): 0.4879663
• Log P: 0.48796922
• Molar Refractivity: 43.3029 cm^3
• Polarizability: 11.704597 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%