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22354-89-8 molecular structure
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1-benzyl-3-chloro-4,5-dihydro-1H-1,2,4-triazol-5-one

ChemBase ID: 309315
Molecular Formular: C9H8ClN3O
Molecular Mass: 209.63232
Monoisotopic Mass: 209.03558957
SMILES and InChIs

SMILES:
[nH]1c(=O)n(nc1Cl)Cc1ccccc1
Canonical SMILES:
Clc1[nH]c(=O)n(n1)Cc1ccccc1
InChI:
InChI=1S/C9H8ClN3O/c10-8-11-9(14)13(12-8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12,14)
InChIKey:
UQCQVOVQFREQBC-UHFFFAOYSA-N

Cite this record

CBID:309315 http://www.chembase.cn/molecule-309315.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-3-chloro-4,5-dihydro-1H-1,2,4-triazol-5-one
IUPAC Traditional name
2-benzyl-5-chloro-4H-1,2,4-triazol-3-one
Synonyms
2-benzyl-5-chloro-2,4-dihydro-3H-1,2,4-triazol-3-one
CAS Number
22354-89-8
MDL Number
MFCD16556128

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2381675  LogD (pH = 7.4) 1.388278 
Log P 2.3950174  Molar Refractivity 53.3879 cm3
Polarizability 20.092096 Å3 Polar Surface Area 44.7 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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