(5-{1-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}furan-2-yl)methanol

• ChemBase ID: 504492
• Molecular Formular: C11H12N6O2S
• Molecular Mass: 292.31698
• Monoisotopic Mass: 292.07424465
• SMILES: c1(nnn(c1)CCc1sc(nn1)N)c1oc(cc1)CO
• Canonical SMILES: Nc1nnc(s1)CCn1cc(nn1)c1ccc(o1)CO
• InChI: InChI=1S/C11H12N6O2S/c12-11-15-14-10(20-11)3-4-17-5-8(13-16-17)9-2-1-7(6-18)19-9/h1-2,5,18H,3-4,6H2,(H2,12,15)
• InChIKey: BQDIKJSVEGDRNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.656643
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.06879289
• LogD (pH = 7.4): -0.06877432
• Log P: -0.06877384
• Molar Refractivity: 85.3108 cm^3
• Polarizability: 27.814266 Å^3
• Polar Surface Area: 115.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.57
• LOG S: -2.15
• Polar Surface Area: 115.88 Å^2
• Rotatable Bonds: 5