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

• ChemBase ID: 252786
• Molecular Formular: C11H14N4O2S
• Molecular Mass: 266.31946
• Monoisotopic Mass: 266.08374671
• SMILES: n1(c(nnc1S)N1CCOCC1)Cc1occc1
• Canonical SMILES: Sc1nnc(n1Cc1ccco1)N1CCOCC1
• InChI: InChI=1S/C11H14N4O2S/c18-11-13-12-10(14-3-6-16-7-4-14)15(11)8-9-2-1-5-17-9/h1-2,5H,3-4,6-8H2,(H,13,18)
• InChIKey: CODKMDZDCCCUJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylmethyl)-5-(morpholin-4-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(furan-2-ylmethyl)-5-(morpholin-4-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(2-furylmethyl)-5-morpholin-4-yl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD08691140
• PubChem SID: 164308696
• PubChem CID: 16227423

CALCULATED PROPERTIES

• Acid pKa: 7.5541334
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2499976
• LogD (pH = 7.4): 1.0344694
• Log P: 1.2539705
• Molar Refractivity: 71.5887 cm^3
• Polarizability: 26.086918 Å^3
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): -0.973

Product Information

• Purity: 95%