3-propyl-1H-1,2,4-triazole

• ChemBase ID: 309310
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: n1c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cn1
• InChI: InChI=1S/C5H9N3/c1-2-3-5-6-4-7-8-5/h4H,2-3H2,1H3,(H,6,7,8)
• InChIKey: ZFWJVKLPEZPKNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-propyl-1H-1,2,4-triazole
• Synonyms: 3-propyl-1H-1,2,4-triazole

Database IDs

• CAS Number: 19932-60-6
• MDL Number: MFCD14628046

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1886326
• LogD (pH = 7.4): 1.1876488
• Log P: 1.1889153
• Molar Refractivity: 32.7718 cm^3
• Polarizability: 11.705662 Å^3
• Polar Surface Area: 41.57 Å^2