4-amino-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 58936
• Molecular Formular: C6H6N4OS
• Molecular Mass: 182.20304
• Monoisotopic Mass: 182.02623183
• SMILES: n1nc(n(c1c1occc1)N)S
• Canonical SMILES: Nn1c(S)nnc1c1ccco1
• InChI: InChI=1S/C6H6N4OS/c7-10-5(8-9-6(10)12)4-2-1-3-11-4/h1-3H,7H2,(H,9,12)
• InChIKey: XLYBWYJEEHPZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(furan-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-(2-furyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 80809-38-7
• MDL Number: MFCD03044388
• PubChem SID: 162063699
• PubChem CID: 659796

CALCULATED PROPERTIES

• Acid pKa: 7.3110466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.21523748
• LogD (pH = 7.4): -0.53705174
• Log P: -0.2088008
• Molar Refractivity: 60.0994 cm^3
• Polarizability: 17.654606 Å^3
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 1.191

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%