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

• ChemBase ID: 307496
• Molecular Formular: C7H14N4O
• Molecular Mass: 170.21226
• Monoisotopic Mass: 170.11676109
• SMILES: n1(c(nnc1)CCN)CCOC
• Canonical SMILES: COCCn1cnnc1CCN
• InChI: InChI=1S/C7H14N4O/c1-12-5-4-11-6-9-10-7(11)2-3-8/h6H,2-5,8H2,1H3
• InChIKey: UDDWWGUGJHFXFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1177323-84-0
• MDL Number: MFCD09971187

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.4865675
• LogD (pH = 7.4): -3.5914001
• Log P: -1.4930277
• Molar Refractivity: 47.669 cm^3
• Polarizability: 17.556736 Å^3
• Polar Surface Area: 65.96 Å^2