5-methoxy-1H-1,2,4-triazol-3-amine

• ChemBase ID: 246050
• Molecular Formular: C3H6N4O
• Molecular Mass: 114.10594
• Monoisotopic Mass: 114.05416083
• SMILES: n1c(n[nH]c1OC)N
• Canonical SMILES: COc1nc(n[nH]1)N
• InChI: InChI=1S/C3H6N4O/c1-8-3-5-2(4)6-7-3/h1H3,(H3,4,5,6,7)
• InChIKey: JUHWLXRDVSBGOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14706125
• PubChem SID: 164301960
• PubChem CID: 307982

CALCULATED PROPERTIES

• Acid pKa: 10.236313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.032697506
• LogD (pH = 7.4): -0.03326867
• Log P: -0.032651026
• Molar Refractivity: 29.5024 cm^3
• Polarizability: 10.032711 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 0.308

Product Information

• Purity: 95%