3-({5-[1-(furan-2-ylmethyl)-1H-imidazol-2-yl]furan-2-yl}sulfanyl)-4-methyl-4H-1,2,4-triazole

• ChemBase ID: 483715
• Molecular Formular: C15H13N5O2S
• Molecular Mass: 327.36102
• Monoisotopic Mass: 327.07899568
• SMILES: c1(n(cnn1)C)Sc1oc(c2n(Cc3occc3)ccn2)cc1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)c1nccn1Cc1ccco1
• InChI: InChI=1S/C15H13N5O2S/c1-19-10-17-18-15(19)23-13-5-4-12(22-13)14-16-6-7-20(14)9-11-3-2-8-21-11/h2-8,10H,9H2,1H3
• InChIKey: JDGAXPYFEQXZID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-[1-(furan-2-ylmethyl)-1H-imidazol-2-yl]furan-2-yl}sulfanyl)-4-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-({5-[1-(furan-2-ylmethyl)imidazol-2-yl]furan-2-yl}sulfanyl)-4-methyl-1,2,4-triazole
• Synonyms: 3-({5-[1-(2-furylmethyl)-1H-imidazol-2-yl]-2-furyl}thio)-4-methyl-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9778124
• LogD (pH = 7.4): 2.0541487
• Log P: 2.0552335
• Molar Refractivity: 97.8839 cm^3
• Polarizability: 32.904675 Å^3
• Polar Surface Area: 74.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.57
• LOG S: -2.93
• Polar Surface Area: 74.81 Å^2
• Rotatable Bonds: 5