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1-cyclohexyl-3-(2-methoxyethyl)-5-[(oxan-2-ylmethoxy)methyl]-1H-1,2,4-triazole

ChemBase ID: 321981
Molecular Formular: C18H31N3O3
Molecular Mass: 337.45704
Monoisotopic Mass: 337.23654187
SMILES and InChIs

SMILES:
n1(c(nc(n1)CCOC)COCC1OCCCC1)C1CCCCC1
Canonical SMILES:
COCCc1nn(c(n1)COCC1CCCCO1)C1CCCCC1
InChI:
InChI=1S/C18H31N3O3/c1-22-12-10-17-19-18(14-23-13-16-9-5-6-11-24-16)21(20-17)15-7-3-2-4-8-15/h15-16H,2-14H2,1H3
InChIKey:
CZPIFXRLAGYHGH-UHFFFAOYSA-N

Cite this record

CBID:321981 http://www.chembase.cn/molecule-321981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyclohexyl-3-(2-methoxyethyl)-5-[(oxan-2-ylmethoxy)methyl]-1H-1,2,4-triazole
IUPAC Traditional name
1-cyclohexyl-3-(2-methoxyethyl)-5-[(oxan-2-ylmethoxy)methyl]-1,2,4-triazole
Synonyms
1-cyclohexyl-3-(2-methoxyethyl)-5-[(tetrahydro-2H-pyran-2-ylmethoxy)methyl]-1H-1,2,4-triazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
H Acceptors H Donor
Log P 2.29  LOG S -3.62 
Polar Surface Area 58.4 Å2 Rotatable Bonds
H Donor LogD (pH = 5.5) 2.5582454 
LogD (pH = 7.4) 2.5582585  Log P 2.5582588 
Molar Refractivity 104.6767 cm3 Polarizability 36.19578 Å3
Polar Surface Area 58.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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