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

• ChemBase ID: 143990
• Molecular Formular: C4H8N4O
• Molecular Mass: 128.13252
• Monoisotopic Mass: 128.0698109
• SMILES: COCn1cnc(n1)N
• Canonical SMILES: COCn1cnc(n1)N
• InChI: InChI=1S/C4H8N4O/c1-9-3-8-2-6-4(5)7-8/h2H,3H2,1H3,(H2,5,7)
• InChIKey: DEVALVYCKJZHRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915923-88-5
• MDL Number: MFCD08059788
• PubChem SID: 162238207
• PubChem CID: 26722484

CALCULATED PROPERTIES

• Acid pKa: 15.281267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3725615
• LogD (pH = 7.4): -0.37242994
• Log P: -0.37242827
• Molar Refractivity: 44.6349 cm^3
• Polarizability: 11.850898 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C4H8N4O

DETAILS

Sigma Aldrich - CBR00253

Other Notes
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Legal Information
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