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60728-92-9 molecular structure
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4-(3-nitro-1H-1,2,4-triazol-1-yl)butan-2-one

ChemBase ID: 310768
Molecular Formular: C6H8N4O3
Molecular Mass: 184.15272
Monoisotopic Mass: 184.05964014
SMILES and InChIs

SMILES:
c1(ncn(n1)CCC(=O)C)[N+](=O)[O-]
Canonical SMILES:
CC(=O)CCn1cnc(n1)[N+](=O)[O-]
InChI:
InChI=1S/C6H8N4O3/c1-5(11)2-3-9-4-7-6(8-9)10(12)13/h4H,2-3H2,1H3
InChIKey:
TVOPQTRZSBLUNV-UHFFFAOYSA-N

Cite this record

CBID:310768 http://www.chembase.cn/molecule-310768.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-nitro-1H-1,2,4-triazol-1-yl)butan-2-one
IUPAC Traditional name
4-(3-nitro-1,2,4-triazol-1-yl)butan-2-one
Synonyms
4-(3-nitro-1H-1,2,4-triazol-1-yl)butan-2-one
CAS Number
60728-92-9
MDL Number
MFCD03826478

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.377978  LogD (pH = 7.4) 0.377978 
Log P 0.377978  Molar Refractivity 54.7371 cm3
Polarizability 15.805151 Å3 Polar Surface Area 90.92 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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