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2-[1-(2-chlorophenyl)-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

ChemBase ID: 370179
Molecular Formular: C14H15ClN4O2
Molecular Mass: 306.7475
Monoisotopic Mass: 306.08835342
SMILES and InChIs

SMILES:
n1(c(nc(n1)CC(=O)N)C1COCC1)c1c(Cl)cccc1
Canonical SMILES:
NC(=O)Cc1nn(c(n1)C1COCC1)c1ccccc1Cl
InChI:
InChI=1S/C14H15ClN4O2/c15-10-3-1-2-4-11(10)19-14(9-5-6-21-8-9)17-13(18-19)7-12(16)20/h1-4,9H,5-8H2,(H2,16,20)
InChIKey:
VCRUKOXXOWIIFX-UHFFFAOYSA-N

Cite this record

CBID:370179 http://www.chembase.cn/molecule-370179.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(2-chlorophenyl)-5-(oxolan-3-yl)-1H-1,2,4-triazol-3-yl]acetamide
IUPAC Traditional name
2-[1-(2-chlorophenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]acetamide
Synonyms
2-[1-(2-chlorophenyl)-5-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.0467615  H Acceptors
H Donor LogD (pH = 5.5) 1.6793834 
LogD (pH = 7.4) 1.6794211  Log P 1.6794215 
Molar Refractivity 79.6257 cm3 Polarizability 30.585752 Å3
Polar Surface Area 83.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.89  LOG S -2.2 
Polar Surface Area 83.03 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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