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

• ChemBase ID: 309013
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: n1c(n[nH]c1)C(C)C
• Canonical SMILES: CC(c1n[nH]cn1)C
• InChI: InChI=1S/C5H9N3/c1-4(2)5-6-3-7-8-5/h3-4H,1-2H3,(H,6,7,8)
• InChIKey: AJNQPSCMOSUVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23161-10-6
• MDL Number: MFCD14627932

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3050846
• LogD (pH = 7.4): 1.3035111
• Log P: 1.3053375
• Molar Refractivity: 32.7453 cm^3
• Polarizability: 11.705458 Å^3
• Polar Surface Area: 41.57 Å^2