3-(1-methyl-1H-imidazol-2-yl)-7-thia-2,4,5-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene

• ChemBase ID: 705287
• Molecular Formular: C12H9N5S
• Molecular Mass: 255.29836
• Monoisotopic Mass: 255.05786631
• SMILES: c1(n2c(nn1)sc1c2cccc1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnc2n1c1ccccc1s2
• InChI: InChI=1S/C12H9N5S/c1-16-7-6-13-10(16)11-14-15-12-17(11)8-4-2-3-5-9(8)18-12/h2-7H,1H3
• InChIKey: ARBUWGCDFHSPOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-imidazol-2-yl)-7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• IUPAC Traditional name: 3-(1-methylimidazol-2-yl)-7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• Synonyms: 3-(1-methyl-1H-imidazol-2-yl)[1,2,4]triazolo[3,4-b][1,3]benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4308921
• LogD (pH = 7.4): 1.4648502
• Log P: 1.4653043
• Molar Refractivity: 102.7589 cm^3
• Polarizability: 26.793722 Å^3
• Polar Surface Area: 48.01 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: 1.55
• LOG S: -3.5
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 1