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

• ChemBase ID: 27793
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: c1(n(c(nn1)S)CC=C)c1c(occ1)C
• Canonical SMILES: C=CCn1c(S)nnc1c1ccoc1C
• InChI: InChI=1S/C10H11N3OS/c1-3-5-13-9(11-12-10(13)15)8-4-6-14-7(8)2/h3-4,6H,1,5H2,2H3,(H,12,15)
• InChIKey: DSXUGTKLONYCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 522597-61-1
• MDL Number: MFCD03423474
• PubChem SID: 160991100
• PubChem CID: 843585

CALCULATED PROPERTIES

• Acid pKa: 7.68702
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9885423
• LogD (pH = 7.4): 1.8187968
• Log P: 1.9912843
• Molar Refractivity: 73.5362 cm^3
• Polarizability: 23.519745 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293 - 295°C
• Hydrophobicity(logP): 1.991

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%