[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methanamine hydrochloride

• ChemBase ID: 270992
• Molecular Formular: C7H9ClN4O
• Molecular Mass: 200.62556
• Monoisotopic Mass: 200.04648861
• SMILES: c1(nc([nH]n1)CN)c1occc1.Cl
• Canonical SMILES: NCc1[nH]nc(n1)c1ccco1.Cl
• InChI: InChI=1S/C7H8N4O.ClH/c8-4-6-9-7(11-10-6)5-2-1-3-12-5;/h1-3H,4,8H2,(H,9,10,11);1H
• InChIKey: LZFWVBLPIWPIAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methanamine hydrochloride
• IUPAC Traditional name: [5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]methanamine hydrochloride
• Synonyms: [3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD17977045
• PubChem SID: 164326902
• PubChem CID: 50988711

CALCULATED PROPERTIES

• Acid pKa: 8.422662
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.035982
• LogD (pH = 7.4): -0.36536992
• Log P: -0.11672393
• Molar Refractivity: 54.5219 cm^3
• Polarizability: 16.788765 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 0.155

Product Information

• Purity: 95%