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162104263 molecular structure
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N-(1H-1,2,4-triazol-3-yl)acetamide

ChemBase ID: 72156
Molecular Formular: C4H6N4O
Molecular Mass: 126.11664
Monoisotopic Mass: 126.05416083
SMILES and InChIs

SMILES:
c1(nc[nH]n1)NC(=O)C
Canonical SMILES:
CC(=O)Nc1n[nH]cn1
InChI:
InChI=1S/C4H6N4O/c1-3(9)7-4-5-2-6-8-4/h2H,1H3,(H2,5,6,7,8,9)
InChIKey:
REGWOMUKTJWBAW-UHFFFAOYSA-N

Cite this record

CBID:72156 http://www.chembase.cn/molecule-72156.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(1H-1,2,4-triazol-3-yl)acetamide
IUPAC Traditional name
N-(1H-1,2,4-triazol-3-yl)acetamide
Synonyms
N-1H-1,2,4-Triazol-3-ylacetamide
PubChem SID
162104263
PubChem CID
266439

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 266439 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.91531  H Acceptors
H Donor LogD (pH = 5.5) -0.49275705 
LogD (pH = 7.4) -0.5053833  Log P -0.49259344 
Molar Refractivity 33.7285 cm3 Polarizability 11.251514 Å3
Polar Surface Area 70.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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