1-(propan-2-yl)-1H-1,2,4-triazole-3,5-diamine

• ChemBase ID: 277024
• Molecular Formular: C5H11N5
• Molecular Mass: 141.17434
• Monoisotopic Mass: 141.10144538
• SMILES: n1c(n(nc1N)C(C)C)N
• Canonical SMILES: CC(n1nc(nc1N)N)C
• InChI: InChI=1S/C5H11N5/c1-3(2)10-5(7)8-4(6)9-10/h3H,1-2H3,(H4,6,7,8,9)
• InChIKey: PLEVSDFJKYACBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-1H-1,2,4-triazole-3,5-diamine
• IUPAC Traditional name: 1-isopropyl-1,2,4-triazole-3,5-diamine
• Synonyms: 1-isopropyl-1H-1,2,4-triazole-3,5-diamine

Database IDs

• MDL Number: MFCD19686291
• PubChem SID: 164332934
• PubChem CID: 54594454

CALCULATED PROPERTIES

• Acid pKa: 15.717343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13968821
• LogD (pH = 7.4): 0.19243504
• Log P: 0.19315334
• Molar Refractivity: 52.123 cm^3
• Polarizability: 14.009407 Å^3
• Polar Surface Area: 82.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.935

Product Information

• Purity: 95%