5-(4-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase ID: 788193
• Molecular Formular: C14H12ClN5S
• Molecular Mass: 317.79658
• Monoisotopic Mass: 317.05019409
• SMILES: n1c(csc1C)CNc1nc(c2ccc(cc2)Cl)cnn1
• Canonical SMILES: Clc1ccc(cc1)c1cnnc(n1)NCc1csc(n1)C
• InChI: InChI=1S/C14H12ClN5S/c1-9-18-12(8-21-9)6-16-14-19-13(7-17-20-14)10-2-4-11(15)5-3-10/h2-5,7-8H,6H2,1H3,(H,16,19,20)
• InChIKey: FDLUDAZSFZMYDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(4-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(4-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.923661
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4453454
• LogD (pH = 7.4): 2.4464262
• Log P: 2.4464526
• Molar Refractivity: 86.0339 cm^3
• Polarizability: 32.58949 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -4.87
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 4