5-(2-fluorophenyl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-1,2,4-triazin-3-amine

• ChemBase ID: 341884
• Molecular Formular: C14H14FN7S
• Molecular Mass: 331.3712632
• Monoisotopic Mass: 331.1015427
• SMILES: n1c([nH]nc1C)SCCNc1nc(c2c(F)cccc2)cnn1
• Canonical SMILES: Cc1n[nH]c(n1)SCCNc1nncc(n1)c1ccccc1F
• InChI: InChI=1S/C14H14FN7S/c1-9-18-14(22-20-9)23-7-6-16-13-19-12(8-17-21-13)10-4-2-3-5-11(10)15/h2-5,8H,6-7H2,1H3,(H,16,19,21)(H,18,20,22)
• InChIKey: YNOTZOTUCRFAJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenyl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2-fluorophenyl)-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,2,4-triazin-3-amine
• Synonyms: 5-(2-fluorophenyl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.357571
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2938688
• LogD (pH = 7.4): 2.2504125
• Log P: 2.2944942
• Molar Refractivity: 91.7163 cm^3
• Polarizability: 33.46989 Å^3
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.93
• LOG S: -4.62
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 6