2-(4H-1,2,4-triazol-3-yl)propan-2-amine dihydrochloride

• ChemBase ID: 285394
• Molecular Formular: C5H12Cl2N4
• Molecular Mass: 199.08158
• Monoisotopic Mass: 198.04390176
• SMILES: c1(nnc[nH]1)C(N)(C)C.Cl.Cl
• Canonical SMILES: CC(c1[nH]cnn1)(N)C.Cl.Cl
• InChI: InChI=1S/C5H10N4.2ClH/c1-5(2,6)4-7-3-8-9-4;;/h3H,6H2,1-2H3,(H,7,8,9);2*1H
• InChIKey: HZOOACBRADJJDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4H-1,2,4-triazol-3-yl)propan-2-amine dihydrochloride
• IUPAC Traditional name: 2-(4H-1,2,4-triazol-3-yl)propan-2-amine dihydrochloride
• Synonyms: 2-(4H-1,2,4-triazol-3-yl)propan-2-amine dihydrochloride

Database IDs

• MDL Number: MFCD22056464
• PubChem SID: 180670925
• PubChem CID: 73994674

CALCULATED PROPERTIES

• Acid pKa: 9.744582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5799258
• LogD (pH = 7.4): -1.9945942
• Log P: -1.2809541
• Molar Refractivity: 36.2366 cm^3
• Polarizability: 13.319068 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.236

Product Information

• Purity: 95%