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3,5-dimethyl-4-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-1,2-oxazole

ChemBase ID: 410187
Molecular Formular: C14H19N5OS
Molecular Mass: 305.39856
Monoisotopic Mass: 305.13103125
SMILES and InChIs

SMILES:
n12c(sc(n2)CCc2c(onc2C)C)nnc1CC(C)C
Canonical SMILES:
CC(Cc1nnc2n1nc(s2)CCc1c(C)noc1C)C
InChI:
InChI=1S/C14H19N5OS/c1-8(2)7-12-15-16-14-19(12)17-13(21-14)6-5-11-9(3)18-20-10(11)4/h8H,5-7H2,1-4H3
InChIKey:
JKMOLSZRCROEJP-UHFFFAOYSA-N

Cite this record

CBID:410187 http://www.chembase.cn/molecule-410187.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethyl-4-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-1,2-oxazole
IUPAC Traditional name
3,5-dimethyl-4-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-1,2-oxazole
Synonyms
6-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-3-isobutyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 24365455 external link Add to cart
Data Source Data ID Price
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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) 2.4748063  LogD (pH = 7.4) 2.474883 
Log P 2.474884  Molar Refractivity 104.9893 cm3
Polarizability 30.218578 Å3 Polar Surface Area 69.11 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.66  LOG S -3.7 
Polar Surface Area 69.11 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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