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

• ChemBase ID: 277023
• Molecular Formular: C4H9N5
• Molecular Mass: 127.14776
• Monoisotopic Mass: 127.08579531
• SMILES: n1c(n(nc1N)CC)N
• Canonical SMILES: CCn1nc(nc1N)N
• InChI: InChI=1S/C4H9N5/c1-2-9-4(6)7-3(5)8-9/h2H2,1H3,(H4,5,6,7,8)
• InChIKey: GUSUKOLMBIDYKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686290
• PubChem SID: 164332933
• PubChem CID: 20261681

CALCULATED PROPERTIES

• Acid pKa: 15.729588
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28025588
• LogD (pH = 7.4): -0.22418842
• Log P: -0.2234217
• Molar Refractivity: 47.7042 cm^3
• Polarizability: 12.18588 Å^3
• Polar Surface Area: 82.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.22

Product Information

• Purity: 95%