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

• ChemBase ID: 307324
• Molecular Formular: C6H12N4O
• Molecular Mass: 156.18568
• Monoisotopic Mass: 156.10111102
• SMILES: n1(c(nnc1)CN)CCOC
• Canonical SMILES: COCCn1cnnc1CN
• InChI: InChI=1S/C6H12N4O/c1-11-3-2-10-5-8-9-6(10)4-7/h5H,2-4,7H2,1H3
• InChIKey: UIPCVPREWZXGAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971177

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.049903
• LogD (pH = 7.4): -2.356551
• Log P: -1.7300404
• Molar Refractivity: 42.9696 cm^3
• Polarizability: 15.799184 Å^3
• Polar Surface Area: 65.96 Å^2