[(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl](methyl)[(2E)-2-methylbut-2-en-1-yl]amine

• ChemBase ID: 350386
• Molecular Formular: C19H25FN4S
• Molecular Mass: 360.4920032
• Monoisotopic Mass: 360.17839604
• SMILES: n1(c(nnc1SCc1cc(F)ccc1)CN(C/C(=C/C)/C)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCc1cccc(c1)F)CN(C/C(=C/C)/C)C
• InChI: InChI=1S/C19H25FN4S/c1-5-10-24-18(13-23(4)12-15(3)6-2)21-22-19(24)25-14-16-8-7-9-17(20)11-16/h5-9,11H,1,10,12-14H2,2-4H3/b15-6+
• InChIKey: UOWUVZBNWYKDSM-GIDUJCDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl](methyl)[(2E)-2-methylbut-2-en-1-yl]amine
• IUPAC Traditional name: [(5-{[(3-fluorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl](methyl)[(2E)-2-methylbut-2-en-1-yl]amine
• Synonyms: (2E)-N-({4-allyl-5-[(3-fluorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-N,2-dimethyl-2-buten-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.292995
• LogD (pH = 7.4): 4.2532773
• Log P: 4.3009233
• Molar Refractivity: 107.3867 cm^3
• Polarizability: 39.874313 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.33
• LOG S: -4.92
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 9