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70965-23-0 molecular structure
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methyl 2-(3-nitro-1H-1,2,4-triazol-1-yl)acetate

ChemBase ID: 34975
Molecular Formular: C5H6N4O4
Molecular Mass: 186.12554
Monoisotopic Mass: 186.03890469
SMILES and InChIs

SMILES:
c1(ncn(n1)CC(=O)OC)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1nn(cn1)CC(=O)OC
InChI:
InChI=1S/C5H6N4O4/c1-13-4(10)2-8-3-6-5(7-8)9(11)12/h3H,2H2,1H3
InChIKey:
XBISXCYXLGZZFH-UHFFFAOYSA-N

Cite this record

CBID:34975 http://www.chembase.cn/molecule-34975.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(3-nitro-1H-1,2,4-triazol-1-yl)acetate
IUPAC Traditional name
methyl 2-(3-nitro-1,2,4-triazol-1-yl)acetate
Synonyms
Methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate
CAS Number
70965-23-0
MDL Number
MFCD01027023
PubChem SID
160998282
PubChem CID
331111

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
037745 external link Add to cart Please log in.
Data Source Data ID
PubChem 331111 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.04276619  LogD (pH = 7.4) -0.04276619 
Log P -0.04276619  Molar Refractivity 52.2599 cm3
Polarizability 14.795696 Å3 Polar Surface Area 102.83 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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