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

• ChemBase ID: 373608
• Molecular Formular: C14H16N6OS
• Molecular Mass: 316.38144
• Monoisotopic Mass: 316.11063016
• SMILES: c1(sc(nn1)N)C(n1nnc(c1)COCc1ccccc1)C
• Canonical SMILES: Nc1nnc(s1)C(n1nnc(c1)COCc1ccccc1)C
• InChI: InChI=1S/C14H16N6OS/c1-10(13-17-18-14(15)22-13)20-7-12(16-19-20)9-21-8-11-5-3-2-4-6-11/h2-7,10H,8-9H2,1H3,(H2,15,18)
• InChIKey: FTPOZDKJHLTIRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716746
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6987181
• LogD (pH = 7.4): 1.6987256
• Log P: 1.6987257
• Molar Refractivity: 96.9143 cm^3
• Polarizability: 31.517172 Å^3
• Polar Surface Area: 91.74 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: 1.45
• LOG S: -2.75
• Polar Surface Area: 91.74 Å^2
• Rotatable Bonds: 6