11-(4H-1,2,4-triazol-4-yl)-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(12),5,8,10-tetraene

• ChemBase ID: 661075
• Molecular Formular: C11H9N5S
• Molecular Mass: 243.28766
• Monoisotopic Mass: 243.05786631
• SMILES: c12=NCCn1c1cc(n3cnnc3)ccc1s2
• Canonical SMILES: C1Cn2c(=N1)sc1c2cc(cc1)n1cnnc1
• InChI: InChI=1S/C11H9N5S/c1-2-10-9(16-4-3-12-11(16)17-10)5-8(1)15-6-13-14-7-15/h1-2,5-7H,3-4H2
• InChIKey: MJOCYNMHQUOAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(4H-1,2,4-triazol-4-yl)-7-thia-2,5-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),5,8,10-tetraene
• IUPAC Traditional name: 11-(1,2,4-triazol-4-yl)-7-thia-2,5-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),5,8,10-tetraene
• Synonyms: 6-(4H-1,2,4-triazol-4-yl)-2,3-dihydroimidazo[2,1-b][1,3]benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0191891
• LogD (pH = 7.4): 1.027861
• Log P: 1.0279727
• Molar Refractivity: 80.0917 cm^3
• Polarizability: 25.513355 Å^3
• Polar Surface Area: 46.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.36
• LOG S: -1.29
• Polar Surface Area: 46.31 Å^2
• Rotatable Bonds: 1