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3-{3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-methylpiperidine

ChemBase ID: 865520
Molecular Formular: C16H19N5S
Molecular Mass: 313.42056
Monoisotopic Mass: 313.13611663
SMILES and InChIs

SMILES:
n12c(sc(n1)C1CN(CCC1)C)nnc2Cc1ccccc1
Canonical SMILES:
CN1CCCC(C1)c1nn2c(s1)nnc2Cc1ccccc1
InChI:
InChI=1S/C16H19N5S/c1-20-9-5-8-13(11-20)15-19-21-14(17-18-16(21)22-15)10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3
InChIKey:
QCWXYJZIIRALDE-UHFFFAOYSA-N

Cite this record

CBID:865520 http://www.chembase.cn/molecule-865520.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-methylpiperidine
IUPAC Traditional name
3-{3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-methylpiperidine
Synonyms
3-benzyl-6-(1-methylpiperidin-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

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) 0.17500356  LogD (pH = 7.4) 1.9250238 
Log P 2.545248  Molar Refractivity 111.0009 cm3
Polarizability 33.351322 Å3 Polar Surface Area 46.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.7  LOG S -2.78 
Polar Surface Area 46.32 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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