5-(2-{4-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 707778
• Molecular Formular: C16H15N7S2
• Molecular Mass: 369.4672
• Monoisotopic Mass: 369.08303552
• SMILES: c1(c2sc(nc2)c2c(C)cccc2)nnn(c1)CCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCn1nnc(c1)c1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C16H15N7S2/c1-10-4-2-3-5-11(10)15-18-8-13(24-15)12-9-23(22-19-12)7-6-14-20-21-16(17)25-14/h2-5,8-9H,6-7H2,1H3,(H2,17,21)
• InChIKey: XLNASFSXVVFQJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-{4-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2-{4-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.950768
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9119506
• LogD (pH = 7.4): 2.9120178
• Log P: 2.9120188
• Molar Refractivity: 121.3618 cm^3
• Polarizability: 38.22138 Å^3
• Polar Surface Area: 95.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -4.27
• Polar Surface Area: 95.4 Å^2
• Rotatable Bonds: 5