3-(hexylsulfanyl)-1H-1,2,4-triazole

• ChemBase ID: 295834
• Molecular Formular: C8H15N3S
• Molecular Mass: 185.2898
• Monoisotopic Mass: 185.0986685
• SMILES: CCCCCCSc1nc[nH]n1
• Canonical SMILES: CCCCCCSc1n[nH]cn1
• InChI: InChI=1S/C8H15N3S/c1-2-3-4-5-6-12-8-9-7-10-11-8/h7H,2-6H2,1H3,(H,9,10,11)
• InChIKey: NZXRSXPNMMTVHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hexylsulfanyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(hexylsulfanyl)-1H-1,2,4-triazole
• Synonyms: 3-n-Hexylthio-1,2,4-triazole; 3-正-己基硫代-1,2,4-三唑

Database IDs

• CAS Number: 74682-60-3
• EC Number: 277-967-2
• MDL Number: MFCD02683096
• PubChem SID: 180681365
• PubChem CID: 2818229

CALCULATED PROPERTIES

• Acid pKa: 9.114896
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0070615
• LogD (pH = 7.4): 2.9990482
• Log P: 3.0071716
• Molar Refractivity: 54.7492 cm^3
• Polarizability: 20.38038 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-68°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%