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4-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-1λ6-thiane-1,1-dione

ChemBase ID: 420232
Molecular Formular: C16H19N3O4S
Molecular Mass: 349.40476
Monoisotopic Mass: 349.1096271
SMILES and InChIs

SMILES:
S1(=O)(=O)CCC(Cc2n(ncn2)c2cc3c(OCCO3)cc2)CC1
Canonical SMILES:
O=S1(=O)CCC(CC1)Cc1ncnn1c1ccc2c(c1)OCCO2
InChI:
InChI=1S/C16H19N3O4S/c20-24(21)7-3-12(4-8-24)9-16-17-11-18-19(16)13-1-2-14-15(10-13)23-6-5-22-14/h1-2,10-12H,3-9H2
InChIKey:
DQVVEFVXFFFFKL-UHFFFAOYSA-N

Cite this record

CBID:420232 http://www.chembase.cn/molecule-420232.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}-1λ6-thiane-1,1-dione
IUPAC Traditional name
4-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl}-1λ6-thiane-1,1-dione
Synonyms
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl]-1H-1,2,4-triazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 25942833 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) 0.49688423  LogD (pH = 7.4) 0.49720243 
Log P 0.49720648  Molar Refractivity 89.6722 cm3
Polarizability 35.291126 Å3 Polar Surface Area 83.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.68  LOG S -2.33 
Polar Surface Area 83.31 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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