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

• ChemBase ID: 71865
• Molecular Formular: C7H8N4OS
• Molecular Mass: 196.22962
• Monoisotopic Mass: 196.0418819
• SMILES: n1(c(nnc1c1ccoc1C)S)N
• Canonical SMILES: Cc1occc1c1nnc(n1N)S
• InChI: InChI=1S/C7H8N4OS/c1-4-5(2-3-12-4)6-9-10-7(13)11(6)8/h2-3H,8H2,1H3,(H,10,13)
• InChIKey: BEVJTYQGSOGDTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04608597
• PubChem SID: 162037215
• PubChem CID: 2447331

CALCULATED PROPERTIES

• Acid pKa: 7.4119644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.065631814
• LogD (pH = 7.4): -0.2087782
• Log P: 0.0707594
• Molar Refractivity: 65.3716 cm^3
• Polarizability: 19.403992 Å^3
• Polar Surface Area: 69.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.45

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%