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

• ChemBase ID: 60829
• Molecular Formular: C6H6N4O
• Molecular Mass: 150.13804
• Monoisotopic Mass: 150.05416083
• SMILES: n1c(n[nH]c1N)c1occc1
• Canonical SMILES: Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C6H6N4O/c7-6-8-5(9-10-6)4-2-1-3-11-4/h1-3H,(H3,7,8,9,10)
• InChIKey: PXCDIRKSCUAMKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3663-61-4
• MDL Number: MFCD07427745; MFCD20502554; MFCD12198424
• PubChem SID: 162026570
• PubChem CID: 10034780

CALCULATED PROPERTIES

• Acid pKa: 9.055938
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.95027214
• LogD (pH = 7.4): 0.75794286
• Log P: 0.95561016
• Molar Refractivity: 50.8952 cm^3
• Polarizability: 14.578936 Å^3
• Polar Surface Area: 80.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.0

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%