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

• ChemBase ID: 11589
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: n1(c(nnc1S)c1occc1)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1ccco1
• InChI: InChI=1S/C9H9N3OS/c1-2-5-12-8(10-11-9(12)14)7-4-3-6-13-7/h2-4,6H,1,5H2,(H,11,14)
• InChIKey: YSDWGZLERHARHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 60870-43-1
• MDL Number: MFCD00466600; MFCD01407792
• PubChem SID: 160974896
• PubChem CID: 706129

CALCULATED PROPERTIES

• Acid pKa: 7.6137795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7085127
• LogD (pH = 7.4): 1.514397
• Log P: 1.711724
• Molar Refractivity: 68.264 cm^3
• Polarizability: 21.76422 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.321

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%