[(4-Allyl-5-Benzyl-4H-1,2,4-Triazol-3-Yl)Sulfanyl]Acetic Acid
[CAS# 56929-54-5]

Identification

• Name: [(4-Allyl-5-Benzyl-4H-1,2,4-Triazol-3-Yl)Sulfanyl]Acetic Acid
• Synonyms: (4-Allyl-5-benzyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid; 2-[5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-ylthio]acetic acid; 2-{[5-benzyl-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Molecular Formula: C₁₄H₁₅N₃O₂S
• Molecular Weight: 289.35
• CAS Registry Number: 56929-54-5
• SMILES: C=CCN1C(=NN=C1SCC(=O)O)CC2=CC=CC=C2
• InChI: 1S/C14H15N3O2S/c1-2-8-17-12(9-11-6-4-3-5-7-11)15-16-14(17)20-10-13(18)19/h2-7H,1,8-10H2,(H,18,19)
• InChIKey: OBWWSGFXMKEOHL-UHFFFAOYSA-N

Properties

• Density: 1.3±0.1g/cm³ (Cal.)
• Boiling point: 531.5±60.0°C at 760 mmHg (Cal.)
• Flash point: 275.2±32.9°C (Cal.)