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

• ChemBase ID: 272376
• Molecular Formular: C7H9ClN4S
• Molecular Mass: 216.69116
• Monoisotopic Mass: 216.02364499
• SMILES: c1(nc([nH]n1)CN)c1sccc1.Cl
• Canonical SMILES: NCc1[nH]nc(n1)c1cccs1.Cl
• InChI: InChI=1S/C7H8N4S.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: XAOKESRLAREFME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380666
• PubChem SID: 164328286
• PubChem CID: 50988713

CALCULATED PROPERTIES

• Acid pKa: 8.651822
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.458316
• LogD (pH = 7.4): 0.2399252
• Log P: 0.5483122
• Molar Refractivity: 59.0209 cm^3
• Polarizability: 18.576088 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.67

Product Information

• Purity: 95%