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

• ChemBase ID: 277025
• Molecular Formular: C5H11N5
• Molecular Mass: 141.17434
• Monoisotopic Mass: 141.10144538
• SMILES: n1c(n(nc1N)CCC)N
• Canonical SMILES: CCCn1nc(nc1N)N
• InChI: InChI=1S/C5H11N5/c1-2-3-10-5(7)8-4(6)9-10/h2-3H2,1H3,(H4,6,7,8,9)
• InChIKey: RKQWDRFCZMKEAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18807092
• PubChem SID: 164332935
• PubChem CID: 12318330

CALCULATED PROPERTIES

• Acid pKa: 15.728669
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24254428
• LogD (pH = 7.4): 0.298338
• Log P: 0.2991007
• Molar Refractivity: 52.2282 cm^3
• Polarizability: 14.009513 Å^3
• Polar Surface Area: 82.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.283

Product Information

• Purity: 95%