1-butyl-5-(1-cyclopropyl-1H-pyrrol-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase ID: 448982
• Molecular Formular: C16H24N4S
• Molecular Mass: 304.45356
• Monoisotopic Mass: 304.17216779
• SMILES: c1(c2n(C3CC3)ccc2)nc(nn1CCCC)CCSC
• Canonical SMILES: CCCCn1nc(nc1c1cccn1C1CC1)CCSC
• InChI: InChI=1S/C16H24N4S/c1-3-4-11-20-16(17-15(18-20)9-12-21-2)14-6-5-10-19(14)13-7-8-13/h5-6,10,13H,3-4,7-9,11-12H2,1-2H3
• InChIKey: KFVHLCDRUDSJQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-5-(1-cyclopropyl-1H-pyrrol-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-butyl-5-(1-cyclopropylpyrrol-2-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• Synonyms: 1-butyl-5-(1-cyclopropyl-1H-pyrrol-2-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0425653
• LogD (pH = 7.4): 4.0425944
• Log P: 4.042595
• Molar Refractivity: 111.5605 cm^3
• Polarizability: 34.7341 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.17
• LOG S: -4.13
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 8