5-[1-(methoxymethyl)cyclopropyl]-3-[2-(methylsulfanyl)ethyl]-1-propyl-1H-1,2,4-triazole

• ChemBase ID: 407894
• Molecular Formular: C13H23N3OS
• Molecular Mass: 269.40622
• Monoisotopic Mass: 269.15618337
• SMILES: c1(C2(CC2)COC)nc(nn1CCC)CCSC
• Canonical SMILES: CCCn1nc(nc1C1(COC)CC1)CCSC
• InChI: InChI=1S/C13H23N3OS/c1-4-8-16-12(13(6-7-13)10-17-2)14-11(15-16)5-9-18-3/h4-10H2,1-3H3
• InChIKey: ZIFGNDDMADXOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(methoxymethyl)cyclopropyl]-3-[2-(methylsulfanyl)ethyl]-1-propyl-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[1-(methoxymethyl)cyclopropyl]-3-[2-(methylsulfanyl)ethyl]-1-propyl-1,2,4-triazole
• Synonyms: 5-[1-(methoxymethyl)cyclopropyl]-3-[2-(methylthio)ethyl]-1-propyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.825307
• LogD (pH = 7.4): 2.8254664
• Log P: 2.8254685
• Molar Refractivity: 87.9805 cm^3
• Polarizability: 29.298386 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.58
• LOG S: -2.52
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 8