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

• ChemBase ID: 232202
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: c1(n(c(nn1)S)CC=C)c1c(cco1)C
• Canonical SMILES: C=CCn1c(S)nnc1c1occc1C
• InChI: InChI=1S/C10H11N3OS/c1-3-5-13-9(11-12-10(13)15)8-7(2)4-6-14-8/h3-4,6H,1,5H2,2H3,(H,12,15)
• InChIKey: NFESXFHIQVVPJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04606935
• PubChem SID: 164288112
• PubChem CID: 2442227

CALCULATED PROPERTIES

• Acid pKa: 7.692972
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.222466
• LogD (pH = 7.4): 2.0545638
• Log P: 2.2251456
• Molar Refractivity: 73.3052 cm^3
• Polarizability: 23.524017 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.201

Product Information

• Purity: 95%