1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethan-1-amine

• ChemBase ID: 307500
• Molecular Formular: C8H16N4O
• Molecular Mass: 184.23884
• Monoisotopic Mass: 184.13241115
• SMILES: c1(n(cnn1)CCCOC)C(N)C
• Canonical SMILES: COCCCn1cnnc1C(N)C
• InChI: InChI=1S/C8H16N4O/c1-7(9)8-11-10-6-12(8)4-3-5-13-2/h6-7H,3-5,9H2,1-2H3
• InChIKey: KDSWXMLNEKTZHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethanamine
• Synonyms: 1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethanamine

Database IDs

• MDL Number: MFCD08691603

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6058695
• LogD (pH = 7.4): -1.924883
• Log P: -1.1013165
• Molar Refractivity: 52.3289 cm^3
• Polarizability: 19.463749 Å^3
• Polar Surface Area: 65.96 Å^2