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

• ChemBase ID: 277026
• Molecular Formular: C5H9N5
• Molecular Mass: 139.15846
• Monoisotopic Mass: 139.08579531
• SMILES: n1c(n(nc1N)C1CC1)N
• Canonical SMILES: Nc1nc(nn1C1CC1)N
• InChI: InChI=1S/C5H9N5/c6-4-8-5(7)10(9-4)3-1-2-3/h3H,1-2H2,(H4,6,7,8,9)
• InChIKey: POYKHYGECXIYFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686292
• PubChem SID: 164332936
• PubChem CID: 54594455

CALCULATED PROPERTIES

• Acid pKa: 15.715427
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16758311
• LogD (pH = 7.4): -0.11537556
• Log P: -0.11466511
• Molar Refractivity: 50.1668 cm^3
• Polarizability: 13.301682 Å^3
• Polar Surface Area: 82.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.189

Product Information

• Purity: 95%