1,4-dimethyl-2-({1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}methyl)piperazine

• ChemBase ID: 748336
• Molecular Formular: C16H20F3N5
• Molecular Mass: 339.3587096
• Monoisotopic Mass: 339.16708033
• SMILES: c1(n(ncn1)c1cc(C(F)(F)F)ccc1)CC1N(CCN(C1)C)C
• Canonical SMILES: CN1CCN(C(C1)Cc1ncnn1c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H20F3N5/c1-22-6-7-23(2)14(10-22)9-15-20-11-21-24(15)13-5-3-4-12(8-13)16(17,18)19/h3-5,8,11,14H,6-7,9-10H2,1-2H3
• InChIKey: FFCXLYANUYPQNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-2-({1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}methyl)piperazine
• IUPAC Traditional name: 1,4-dimethyl-2-({2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)piperazine
• Synonyms: 1,4-dimethyl-2-({1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}methyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.11078675
• LogD (pH = 7.4): 1.6589845
• Log P: 2.4088557
• Molar Refractivity: 87.8569 cm^3
• Polarizability: 32.661358 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.52
• LOG S: -1.97
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4