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3-{[1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

ChemBase ID: 865553
Molecular Formular: C16H16N8O3
Molecular Mass: 368.35004
Monoisotopic Mass: 368.13453641
SMILES and InChIs

SMILES:
c1(n(nc(n1)Cn1ncnc1)c1ccc(cc1)OC)CN1C(=O)NCC1=O
Canonical SMILES:
COc1ccc(cc1)n1nc(nc1CN1C(=O)CNC1=O)Cn1ncnc1
InChI:
InChI=1S/C16H16N8O3/c1-27-12-4-2-11(3-5-12)24-14(8-23-15(25)6-18-16(23)26)20-13(21-24)7-22-10-17-9-19-22/h2-5,9-10H,6-8H2,1H3,(H,18,26)
InChIKey:
PEOPCDZIQPSFIP-UHFFFAOYSA-N

Cite this record

CBID:865553 http://www.chembase.cn/molecule-865553.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione
IUPAC Traditional name
3-{[2-(4-methoxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl}imidazolidine-2,4-dione
Synonyms
3-{[1-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.334292  H Acceptors
H Donor LogD (pH = 5.5) -0.2224936 
LogD (pH = 7.4) -0.22232942  Log P -0.22227661 
Molar Refractivity 106.0822 cm3 Polarizability 35.48514 Å3
Polar Surface Area 120.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.55  LOG S -2.73 
Polar Surface Area 120.06 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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