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1227958-34-0 molecular structure
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2-chloro-1-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethan-1-one

ChemBase ID: 65799
Molecular Formular: C7H10ClN3O
Molecular Mass: 187.6268
Monoisotopic Mass: 187.05123964
SMILES and InChIs

SMILES:
n1cnc(n1C(C)C)C(=O)CCl
Canonical SMILES:
ClCC(=O)c1ncnn1C(C)C
InChI:
InChI=1S/C7H10ClN3O/c1-5(2)11-7(6(12)3-8)9-4-10-11/h4-5H,3H2,1-2H3
InChIKey:
YCAHYQDYDBCHBX-UHFFFAOYSA-N

Cite this record

CBID:65799 http://www.chembase.cn/molecule-65799.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethan-1-one
IUPAC Traditional name
2-chloro-1-(2-isopropyl-1,2,4-triazol-3-yl)ethanone
Synonyms
2-Chloro-1-(1-isopropyl-1H-1,2,4-triazol-5-yl)ethanone
CAS Number
1227958-34-0
MDL Number
MFCD22199271
PubChem SID
162031538
PubChem CID
71299185

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 71299185 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.031372  H Acceptors
H Donor LogD (pH = 5.5) 0.9605049 
LogD (pH = 7.4) 0.9605053  Log P 0.9605054 
Molar Refractivity 57.9361 cm3 Polarizability 17.371967 Å3
Polar Surface Area 47.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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