2-({[3-(2-methoxyphenoxymethyl)-1-methyl-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)pyrimidine

• ChemBase ID: 423978
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: n1c(n(nc1COc1c(OC)cccc1)C)CSc1ncccn1
• Canonical SMILES: COc1ccccc1OCc1nc(n(n1)C)CSc1ncccn1
• InChI: InChI=1S/C16H17N5O2S/c1-21-15(11-24-16-17-8-5-9-18-16)19-14(20-21)10-23-13-7-4-3-6-12(13)22-2/h3-9H,10-11H2,1-2H3
• InChIKey: IQBYKEZHXHOINN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(2-methoxyphenoxymethyl)-1-methyl-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)pyrimidine
• IUPAC Traditional name: 2-({[5-(2-methoxyphenoxymethyl)-2-methyl-1,2,4-triazol-3-yl]methyl}sulfanyl)pyrimidine
• Synonyms: 2-[({3-[(2-methoxyphenoxy)methyl]-1-methyl-1H-1,2,4-triazol-5-yl}methyl)thio]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.336194
• LogD (pH = 7.4): 2.3362663
• Log P: 2.336267
• Molar Refractivity: 104.6416 cm^3
• Polarizability: 35.388832 Å^3
• Polar Surface Area: 74.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.02
• LOG S: -3.43
• Polar Surface Area: 74.95 Å^2
• Rotatable Bonds: 7