[3-(4H-1,2,4-triazol-3-yl)phenyl]methanamine hydrochloride

• ChemBase ID: 275237
• Molecular Formular: C9H11ClN4
• Molecular Mass: 210.66344
• Monoisotopic Mass: 210.06722405
• SMILES: c1(nnc[nH]1)c1cc(CN)ccc1.Cl
• Canonical SMILES: NCc1cccc(c1)c1nnc[nH]1.Cl
• InChI: InChI=1S/C9H10N4.ClH/c10-5-7-2-1-3-8(4-7)9-11-6-12-13-9;/h1-4,6H,5,10H2,(H,11,12,13);1H
• InChIKey: YFJIAWBAAOBFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917300
• PubChem SID: 164331147
• PubChem CID: 54593595

CALCULATED PROPERTIES

• Acid pKa: 10.061039
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9270532
• LogD (pH = 7.4): -1.8763989
• Log P: -0.32270917
• Molar Refractivity: 62.804 cm^3
• Polarizability: 19.902824 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.154

Product Information

• Purity: 95%