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

• ChemBase ID: 715199
• Molecular Formular: C16H16ClN5S
• Molecular Mass: 345.84974
• Monoisotopic Mass: 345.08149422
• SMILES: c1(nc(sc1C)C)C(Nc1nc(c2cc(Cl)ccc2)cnn1)C
• Canonical SMILES: Clc1cccc(c1)c1cnnc(n1)NC(c1nc(sc1C)C)C
• InChI: InChI=1S/C16H16ClN5S/c1-9(15-10(2)23-11(3)20-15)19-16-21-14(8-18-22-16)12-5-4-6-13(17)7-12/h4-9H,1-3H3,(H,19,21,22)
• InChIKey: MCDZOLMWAKXCGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.382495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.65767
• LogD (pH = 7.4): 3.6609912
• Log P: 3.6610775
• Molar Refractivity: 95.5841 cm^3
• Polarizability: 36.186024 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: 3.7
• LOG S: -5.69
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 4