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

• ChemBase ID: 427690
• Molecular Formular: C18H16N6S2
• Molecular Mass: 380.48984
• Monoisotopic Mass: 380.08778654
• SMILES: s1c(nnc1C)SCCNc1nc(c2c3c(ccc2)cccc3)cnn1
• Canonical SMILES: Cc1nnc(s1)SCCNc1nncc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C18H16N6S2/c1-12-22-24-18(26-12)25-10-9-19-17-21-16(11-20-23-17)15-8-4-6-13-5-2-3-7-14(13)15/h2-8,11H,9-10H2,1H3,(H,19,21,23)
• InChIKey: ZNNCRLBHIHLBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.58215
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9966044
• LogD (pH = 7.4): 2.996694
• Log P: 2.9966955
• Molar Refractivity: 110.2361 cm^3
• Polarizability: 42.29138 Å^3
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.39
• LOG S: -6.03
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 6