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116419-36-4 molecular structure
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2-(3-nitro-1H-1,2,4-triazol-1-yl)acetic acid

ChemBase ID: 13894
Molecular Formular: C4H4N4O4
Molecular Mass: 172.09896
Monoisotopic Mass: 172.02325463
SMILES and InChIs

SMILES:
n1(nc(nc1)[N+](=O)[O-])CC(=O)O
Canonical SMILES:
OC(=O)Cn1cnc(n1)[N+](=O)[O-]
InChI:
InChI=1S/C4H4N4O4/c9-3(10)1-7-2-5-4(6-7)8(11)12/h2H,1H2,(H,9,10)
InChIKey:
JNJSKDYVVRMEPN-UHFFFAOYSA-N

Cite this record

CBID:13894 http://www.chembase.cn/molecule-13894.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-nitro-1H-1,2,4-triazol-1-yl)acetic acid
IUPAC Traditional name
(3-nitro-1,2,4-triazol-1-yl)acetic acid
Synonyms
2-(3-nitro-1H-1,2,4-triazol-1-yl)acetic acid
1-Carboxymethyl-3-nitro-1,2,4-triazole
(3-nitro-1H-1,2,4-triazol-1-yl)acetic acid
CAS Number
116419-36-4
MDL Number
MFCD00297307
PubChem SID
160977201
PubChem CID
1242264

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1242264 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3125448  H Acceptors
H Donor LogD (pH = 5.5) -3.0665307 
LogD (pH = 7.4) -3.6994703  Log P -0.18866025 
Molar Refractivity 46.4866 cm3 Polarizability 12.80163 Å3
Polar Surface Area 111.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
187 - 189°C expand Show data source
Hydrophobicity(logP)
-1.405 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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