4-fluoro-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase ID: 518020
• Molecular Formular: C21H21FN4OS
• Molecular Mass: 396.4810432
• Monoisotopic Mass: 396.14201053
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)F)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2ccc(cc2)F)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C21H21FN4OS/c1-3-11-26-19(13-23-20(27)17-7-9-18(22)10-8-17)24-25-21(26)28-14-16-6-4-5-15(2)12-16/h3-10,12H,1,11,13-14H2,2H3,(H,23,27)
• InChIKey: CSPXFHJYIACZBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC Traditional name: 4-fluoro-N-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)methyl]benzamide
• Synonyms: N-({4-allyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.578406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.310466
• LogD (pH = 7.4): 4.310491
• Log P: 4.3104916
• Molar Refractivity: 113.3547 cm^3
• Polarizability: 41.738964 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.18
• LOG S: -6.79
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8