3-(furan-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 152918
• Molecular Formular: C6H5N3OS
• Molecular Mass: 167.1884
• Monoisotopic Mass: 167.0153328
• SMILES: c1cc(oc1)c1[nH]c(=S)[nH]n1
• Canonical SMILES: S=c1[nH]nc([nH]1)c1ccco1
• InChI: InChI=1S/C6H5N3OS/c11-6-7-5(8-9-6)4-2-1-3-10-4/h1-3H,(H2,7,8,9,11)
• InChIKey: PQFBWTHPDGFZBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 5-(furan-2-yl)-2,4-dihydro-1,2,4-triazole-3-thione
• Synonyms: 5-(2-Furyl)-2,4-dihydro-[1,2,4]-triazole-3-thione; 5-(2-呋喃基)-2,4-二氢-[1,2,4]-三唑-3-硫酮

Database IDs

• CAS Number: 35771-65-4
• EC Number: 252-719-6
• MDL Number: MFCD00489781
• PubChem SID: 162247061; 24880686
• PubChem CID: 716904

CALCULATED PROPERTIES

• Acid pKa: 7.714577
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.2419897
• LogD (pH = 7.4): 1.0883523
• Log P: 1.2444322
• Molar Refractivity: 44.2179 cm^3
• Polarizability: 16.597647 Å^3
• Polar Surface Area: 49.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277-278 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H5N3OS

DETAILS

Sigma Aldrich - 573752

Packaging
1 g in glass bottle