[4-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methanamine dihydrochloride

• ChemBase ID: 248058
• Molecular Formular: C7H16Cl2N4
• Molecular Mass: 227.13474
• Monoisotopic Mass: 226.07520189
• SMILES: n1(c(nnc1CN)C(C)C)C.Cl.Cl
• Canonical SMILES: NCc1nnc(n1C)C(C)C.Cl.Cl
• InChI: InChI=1S/C7H14N4.2ClH/c1-5(2)7-10-9-6(4-8)11(7)3;;/h5H,4,8H2,1-3H3;2*1H
• InChIKey: CCRFAROBIYCPAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303968
• PubChem CID: 71758377

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6745226
• LogD (pH = 7.4): -0.9799436
• Log P: -0.31647804
• Molar Refractivity: 45.5682 cm^3
• Polarizability: 16.837547 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.932

Product Information

• Purity: 95%