2-{[5-(furan-2-yl)-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 10873
• Molecular Formular: C12H13N3O3S
• Molecular Mass: 279.31492
• Monoisotopic Mass: 279.06776229
• SMILES: n1(c(nnc1SCC(=O)O)c1ccco1)CC(=C)C
• Canonical SMILES: CC(=C)Cn1c(SCC(=O)O)nnc1c1ccco1
• InChI: InChI=1S/C12H13N3O3S/c1-8(2)6-15-11(9-4-3-5-18-9)13-14-12(15)19-7-10(16)17/h3-5H,1,6-7H2,2H3,(H,16,17)
• InChIKey: GJLSYSQHYWGJCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(furan-2-yl)-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(furan-2-yl)-4-(2-methylprop-2-en-1-yl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: 2-{[5-(furan-2-yl)-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid; [5-Furan-2-yl-4-(2-methyl-allyl)-4H-[1,2,4]triazol -3-ylsulfanyl]-acetic acid

Database IDs

• CAS Number: 307327-49-7
• MDL Number: MFCD01166505
• PubChem SID: 160974180
• PubChem CID: 726829

CALCULATED PROPERTIES

• Acid pKa: 4.3112793
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44264486
• LogD (pH = 7.4): -1.2980862
• Log P: 1.6567447
• Molar Refractivity: 83.5273 cm^3
• Polarizability: 27.848198 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.589

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%