3-[2-(1H-1,2,4-triazol-1-yl)ethoxy]aniline dihydrochloride

• ChemBase ID: 259725
• Molecular Formular: C10H14Cl2N4O
• Molecular Mass: 277.15036
• Monoisotopic Mass: 276.05446645
• SMILES: n1cnn(c1)CCOc1cc(N)ccc1.Cl.Cl
• Canonical SMILES: Nc1cccc(c1)OCCn1cncn1.Cl.Cl
• InChI: InChI=1S/C10H12N4O.2ClH/c11-9-2-1-3-10(6-9)15-5-4-14-8-12-7-13-14;;/h1-3,6-8H,4-5,11H2;2*1H
• InChIKey: RWDLORHYUPCLFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-1,2,4-triazol-1-yl)ethoxy]aniline dihydrochloride
• IUPAC Traditional name: 3-[2-(1,2,4-triazol-1-yl)ethoxy]aniline dihydrochloride
• Synonyms: 3-[2-(1H-1,2,4-triazol-1-yl)ethoxy]aniline dihydrochloride

Database IDs

• MDL Number: MFCD11858128
• PubChem SID: 164315635
• PubChem CID: 42960571

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5214122
• LogD (pH = 7.4): 0.52960443
• Log P: 0.5297099
• Molar Refractivity: 69.3881 cm^3
• Polarizability: 21.278849 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.582

Product Information

• Purity: 95%