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[2-ethoxy-5-({methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenyl]methyl acetate

ChemBase ID: 470561
Molecular Formular: C17H24N4O3
Molecular Mass: 332.39746
Monoisotopic Mass: 332.18484065
SMILES and InChIs

SMILES:
c1(n(cnn1)C)CN(Cc1cc(c(cc1)OCC)COC(=O)C)C
Canonical SMILES:
CCOc1ccc(cc1COC(=O)C)CN(Cc1nncn1C)C
InChI:
InChI=1S/C17H24N4O3/c1-5-23-16-7-6-14(8-15(16)11-24-13(2)22)9-20(3)10-17-19-18-12-21(17)4/h6-8,12H,5,9-11H2,1-4H3
InChIKey:
HHMYLUSULBLQSE-UHFFFAOYSA-N

Cite this record

CBID:470561 http://www.chembase.cn/molecule-470561.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-ethoxy-5-({methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenyl]methyl acetate
IUPAC Traditional name
[2-ethoxy-5-({methyl[(4-methyl-1,2,4-triazol-3-yl)methyl]amino}methyl)phenyl]methyl acetate
Synonyms
2-ethoxy-5-({methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amino}methyl)benzyl acetate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 33975322 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) -0.063978635  LogD (pH = 7.4) 0.70225495 
Log P 0.7299489  Molar Refractivity 93.7872 cm3
Polarizability 35.32033 Å3 Polar Surface Area 69.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.64  LOG S -1.16 
Polar Surface Area 69.48 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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