3-(methoxymethyl)-1H-1,2,4-triazole

• ChemBase ID: 309054
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: n1c(n[nH]c1)COC
• Canonical SMILES: COCc1n[nH]cn1
• InChI: InChI=1S/C4H7N3O/c1-8-2-4-5-3-6-7-4/h3H,2H2,1H3,(H,5,6,7)
• InChIKey: YWXPPKJKSSLZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23159-59-3
• MDL Number: MFCD13188623

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.110171765
• LogD (pH = 7.4): -0.13051905
• Log P: -0.109863654
• Molar Refractivity: 29.9973 cm^3
• Polarizability: 10.686984 Å^3
• Polar Surface Area: 50.8 Å^2