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

• ChemBase ID: 264535
• Molecular Formular: C9H12Cl2N4
• Molecular Mass: 247.12438
• Monoisotopic Mass: 246.04390176
• SMILES: n1(ncnc1)c1ccc(cc1)CN.Cl.Cl
• Canonical SMILES: NCc1ccc(cc1)n1ncnc1.Cl.Cl
• InChI: InChI=1S/C9H10N4.2ClH/c10-5-8-1-3-9(4-2-8)13-7-11-6-12-13;;/h1-4,6-7H,5,10H2;2*1H
• InChIKey: CKEAXIYHWMRTGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13368241
• PubChem SID: 164320445
• PubChem CID: 47002224

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4949033
• LogD (pH = 7.4): -1.5998527
• Log P: 0.49831313
• Molar Refractivity: 52.0672 cm^3
• Polarizability: 19.892355 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293 - 295°C
• Hydrophobicity(logP): 0.155

Product Information

• Purity: 95%