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1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole

ChemBase ID: 320900
Molecular Formular: C16H18F3N3O3
Molecular Mass: 357.3276296
Monoisotopic Mass: 357.13002611
SMILES and InChIs

SMILES:
n1(c(nc(n1)CCOC)CCC(F)(F)F)c1cc2c(OCCO2)cc1
Canonical SMILES:
COCCc1nn(c(n1)CCC(F)(F)F)c1ccc2c(c1)OCCO2
InChI:
InChI=1S/C16H18F3N3O3/c1-23-7-5-14-20-15(4-6-16(17,18)19)22(21-14)11-2-3-12-13(10-11)25-9-8-24-12/h2-3,10H,4-9H2,1H3
InChIKey:
BGGSMDKWRNMVAK-UHFFFAOYSA-N

Cite this record

CBID:320900 http://www.chembase.cn/molecule-320900.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
IUPAC Traditional name
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
Synonyms
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyethyl)-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11069815 external link Add to cart
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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) 2.6054542  LogD (pH = 7.4) 2.6056235 
Log P 2.6056256  Molar Refractivity 84.7803 cm3
Polarizability 31.781311 Å3 Polar Surface Area 58.4 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.69  LOG S -4.1 
Polar Surface Area 58.4 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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