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3-(2-aminoethyl)-4-(3-phenoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

ChemBase ID: 470687
Molecular Formular: C16H16N4O2
Molecular Mass: 296.32384
Monoisotopic Mass: 296.12732577
SMILES and InChIs

SMILES:
n1(c(=O)[nH]nc1CCN)c1cc(Oc2ccccc2)ccc1
Canonical SMILES:
NCCc1n[nH]c(=O)n1c1cccc(c1)Oc1ccccc1
InChI:
InChI=1S/C16H16N4O2/c17-10-9-15-18-19-16(21)20(15)12-5-4-8-14(11-12)22-13-6-2-1-3-7-13/h1-8,11H,9-10,17H2,(H,19,21)
InChIKey:
NCCZPQWZTWOKOD-UHFFFAOYSA-N

Cite this record

CBID:470687 http://www.chembase.cn/molecule-470687.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-aminoethyl)-4-(3-phenoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
IUPAC Traditional name
5-(2-aminoethyl)-4-(3-phenoxyphenyl)-2H-1,2,4-triazol-3-one
Synonyms
5-(2-aminoethyl)-4-(3-phenoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33998749 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)
Acid pKa 9.509864  H Acceptors
H Donor LogD (pH = 5.5) -0.74501824 
LogD (pH = 7.4) 0.62252593  Log P 1.7173526 
Molar Refractivity 82.1398 cm3 Polarizability 31.872974 Å3
Polar Surface Area 79.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.69  LOG S -3.65 
Polar Surface Area 85.93 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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