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6-methyl-2-{[3-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydropyridazin-3-one

ChemBase ID: 340114
Molecular Formular: C17H16N6OS
Molecular Mass: 352.41354
Monoisotopic Mass: 352.11063016
SMILES and InChIs

SMILES:
c1(n(nc(n1)C)c1cc2sc(nc2cc1)C)Cn1nc(ccc1=O)C
Canonical SMILES:
Cc1sc2c(n1)ccc(c2)n1nc(nc1Cn1nc(C)ccc1=O)C
InChI:
InChI=1S/C17H16N6OS/c1-10-4-7-17(24)22(20-10)9-16-18-11(2)21-23(16)13-5-6-14-15(8-13)25-12(3)19-14/h4-8H,9H2,1-3H3
InChIKey:
SILAGMCFGPGMNE-UHFFFAOYSA-N

Cite this record

CBID:340114 http://www.chembase.cn/molecule-340114.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-2-{[3-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydropyridazin-3-one
IUPAC Traditional name
6-methyl-2-{[5-methyl-2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]methyl}pyridazin-3-one
Synonyms
6-methyl-2-{[3-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]methyl}pyridazin-3(2H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.1068394  LogD (pH = 7.4) 2.110813 
Log P 2.110864  Molar Refractivity 96.9453 cm3
Polarizability 37.346645 Å3 Polar Surface Area 76.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.94  LOG S -2.57 
Polar Surface Area 78.49 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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