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2-(2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-1,3-benzodiazole

ChemBase ID: 420155
Molecular Formular: C15H16N6S
Molecular Mass: 312.39274
Monoisotopic Mass: 312.11571554
SMILES and InChIs

SMILES:
n12c(sc(n1)CCc1nc3c([nH]1)cccc3)nnc2CCC
Canonical SMILES:
CCCc1nnc2n1nc(s2)CCc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C15H16N6S/c1-2-5-13-18-19-15-21(13)20-14(22-15)9-8-12-16-10-6-3-4-7-11(10)17-12/h3-4,6-7H,2,5,8-9H2,1H3,(H,16,17)
InChIKey:
UCKQUFYYJXSCIE-UHFFFAOYSA-N

Cite this record

CBID:420155 http://www.chembase.cn/molecule-420155.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-1,3-benzodiazole
IUPAC Traditional name
2-(2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-1,3-benzodiazole
Synonyms
2-[2-(3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-1H-benzimidazole

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)
Acid pKa 12.498335  H Acceptors
H Donor LogD (pH = 5.5) 1.9922165 
LogD (pH = 7.4) 2.6228049  Log P 2.6442566 
Molar Refractivity 107.5934 cm3 Polarizability 33.104465 Å3
Polar Surface Area 71.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.93  LOG S -5.08 
Polar Surface Area 71.76 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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