3-(methoxymethyl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 308394
• Molecular Formular: C4H8N4O
• Molecular Mass: 128.13252
• Monoisotopic Mass: 128.0698109
• SMILES: n1c([nH]nc1COC)N
• Canonical SMILES: COCc1n[nH]c(n1)N
• InChI: InChI=1S/C4H8N4O/c1-9-2-3-6-4(5)8-7-3/h2H2,1H3,(H3,5,6,7,8)
• InChIKey: HYLMHQTVTUXWRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-(methoxymethyl)-2H-1,2,4-triazol-3-amine
• Synonyms: 3-(methoxymethyl)-1H-1,2,4-triazol-5-amine

Database IDs

• CAS Number: 105445-19-0
• MDL Number: MFCD20502645

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18220341
• LogD (pH = 7.4): -0.22341086
• Log P: -0.17289531
• Molar Refractivity: 34.171 cm^3
• Polarizability: 11.85064 Å^3
• Polar Surface Area: 76.82 Å^2