[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methanamine dihydrochloride

• ChemBase ID: 270843
• Molecular Formular: C6H14Cl2N4
• Molecular Mass: 213.10816
• Monoisotopic Mass: 212.05955183
• SMILES: n1(c(nnc1)CN)C(C)C.Cl.Cl
• Canonical SMILES: NCc1nncn1C(C)C.Cl.Cl
• InChI: InChI=1S/C6H12N4.2ClH/c1-5(2)10-4-8-9-6(10)3-7;;/h4-5H,3,7H2,1-2H3;2*1H
• InChIKey: BTNVGQOODXFKDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methanamine dihydrochloride
• IUPAC Traditional name: (4-isopropyl-1,2,4-triazol-3-yl)methanamine dihydrochloride
• Synonyms: [4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methanamine dihydrochloride

Database IDs

• MDL Number: MFCD17977005
• PubChem SID: 164326753
• PubChem CID: 50988294

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2290213
• LogD (pH = 7.4): -1.5356973
• Log P: -0.9096819
• Molar Refractivity: 41.0935 cm^3
• Polarizability: 15.076412 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): -1.291

Product Information

• Purity: 95%