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

• ChemBase ID: 261819
• Molecular Formular: C6H6N4O
• Molecular Mass: 150.13804
• Monoisotopic Mass: 150.05416083
• SMILES: [nH]1c(nnc1N)c1cocc1
• Canonical SMILES: Nc1nnc([nH]1)c1cocc1
• InChI: InChI=1S/C6H6N4O/c7-6-8-5(9-10-6)4-1-2-11-3-4/h1-3H,(H3,7,8,9,10)
• InChIKey: IEQIGPAJUVBSDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09807334
• PubChem SID: 164317729
• PubChem CID: 20121277

CALCULATED PROPERTIES

• Acid pKa: 10.056374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.086595826
• LogD (pH = 7.4): -0.08619485
• Log P: -0.085336044
• Molar Refractivity: 51.0177 cm^3
• Polarizability: 14.574124 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 0.501

Product Information

• Purity: 95%