(4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride

• ChemBase ID: 247658
• Molecular Formular: C7H14Cl2N4
• Molecular Mass: 225.11886
• Monoisotopic Mass: 224.05955183
• SMILES: n1(c(nnc1C)CN)C1CC1.Cl.Cl
• Canonical SMILES: NCc1nnc(n1C1CC1)C.Cl.Cl
• InChI: InChI=1S/C7H12N4.2ClH/c1-5-9-10-7(4-8)11(5)6-2-3-6;;/h6H,2-4,8H2,1H3;2*1H
• InChIKey: SBOYCGKHAKGMHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride
• IUPAC Traditional name: (4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methanamine dihydrochloride
• Synonyms: (4-cyclopropyl-5-methyl-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride

Database IDs

• PubChem SID: 164303568
• PubChem CID: 71758273

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4538877
• LogD (pH = 7.4): -1.7592326
• Log P: -1.0944357
• Molar Refractivity: 43.578 cm^3
• Polarizability: 16.115679 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -1.276

Product Information

• Purity: 95%