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625401-77-6 molecular structure
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1-(dichloro-1H-1,2,4-triazol-1-yl)propan-2-one

ChemBase ID: 124389
Molecular Formular: C5H5Cl2N3O
Molecular Mass: 194.0187
Monoisotopic Mass: 192.98096716
SMILES and InChIs

SMILES:
n1c(n(nc1Cl)CC(=O)C)Cl
Canonical SMILES:
CC(=O)Cn1nc(nc1Cl)Cl
InChI:
InChI=1S/C5H5Cl2N3O/c1-3(11)2-10-5(7)8-4(6)9-10/h2H2,1H3
InChIKey:
GHHPTRPUNZLOGZ-UHFFFAOYSA-N

Cite this record

CBID:124389 http://www.chembase.cn/molecule-124389.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(dichloro-1H-1,2,4-triazol-1-yl)propan-2-one
IUPAC Traditional name
1-(dichloro-1,2,4-triazol-1-yl)propan-2-one
Synonyms
1-(3,5-dichloro-1H-1,2,4-triazol-1-yl)propan-2-one
1-(3,5-dichloro-1H-1,2,4-triazol-1-yl)acetone
CAS Number
625401-77-6
MDL Number
MFCD03061431
PubChem SID
162218742
PubChem CID
4331905

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4331905 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.073946  H Acceptors
H Donor LogD (pH = 5.5) 1.3447597 
LogD (pH = 7.4) 1.3447597  Log P 1.3447597 
Molar Refractivity 54.2957 cm3 Polarizability 16.071098 Å3
Polar Surface Area 47.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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