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

• ChemBase ID: 325211
• Molecular Formular: C12H10Cl2N6S
• Molecular Mass: 341.219
• Monoisotopic Mass: 340.00647071
• SMILES: c1(nnn(c1)CCc1sc(nn1)N)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: Nc1nnc(s1)CCn1nnc(c1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C12H10Cl2N6S/c13-8-3-1-2-7(11(8)14)9-6-20(19-16-9)5-4-10-17-18-12(15)21-10/h1-3,6H,4-5H2,(H2,15,18)
• InChIKey: MZDQIFPKKLZUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.950809
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.926398
• LogD (pH = 7.4): 2.9264174
• Log P: 2.9264176
• Molar Refractivity: 95.8361 cm^3
• Polarizability: 32.245083 Å^3
• Polar Surface Area: 82.51 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: 2.22
• LOG S: -3.58
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 4