3-methyl-5-propyl-1H-1,2,4-triazole

• ChemBase ID: 281115
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1c(n[nH]c1CCC)C
• Canonical SMILES: CCCc1[nH]nc(n1)C
• InChI: InChI=1S/C6H11N3/c1-3-4-6-7-5(2)8-9-6/h3-4H2,1-2H3,(H,7,8,9)
• InChIKey: PLSXIQIFBAFZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-propyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-methyl-5-propyl-1H-1,2,4-triazole
• Synonyms: 3-methyl-5-propyl-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD11215024
• PubChem SID: 180666646
• PubChem CID: 19014014

CALCULATED PROPERTIES

• Acid pKa: 12.274155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4257748
• LogD (pH = 7.4): 1.4267633
• Log P: 1.4267815
• Molar Refractivity: 37.2125 cm^3
• Polarizability: 13.464185 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.315

Product Information

• Purity: 95%