5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 73992
• Molecular Formular: C13H9Cl2N3OS
• Molecular Mass: 326.20106
• Monoisotopic Mass: 324.98433828
• SMILES: n1c(n(Cc2ccco2)c(n1)c1ccc(cc1Cl)Cl)S
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C13H9Cl2N3OS/c14-8-3-4-10(11(15)6-8)12-16-17-13(20)18(12)7-9-2-1-5-19-9/h1-6H,7H2,(H,17,20)
• InChIKey: SJNKYBFZSVMFGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2,4-dichlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(2,4-Dichlorophenyl)-4-furfuryl-1,2,4-triazole-3-thiol; 5-(2,4-dichlorophenyl)-4-(2-furylmethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 266312-58-7
• MDL Number: MFCD01567266
• PubChem SID: 162038911
• PubChem CID: 721700

CALCULATED PROPERTIES

• Acid pKa: 6.95366
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.898555
• LogD (pH = 7.4): 3.377115
• Log P: 3.9130368
• Molar Refractivity: 93.3235 cm^3
• Polarizability: 31.622326 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C
• Hydrophobicity(logP): 3.965

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%