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81606-79-3 molecular structure
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2-(1H-1,2,4-triazol-1-yl)acetonitrile

ChemBase ID: 39594
Molecular Formular: C4H4N4
Molecular Mass: 108.10136
Monoisotopic Mass: 108.04359615
SMILES and InChIs

SMILES:
n1cnn(c1)CC#N
Canonical SMILES:
C(n1cncn1)C#N
InChI:
InChI=1S/C4H4N4/c5-1-2-8-4-6-3-7-8/h3-4H,2H2
InChIKey:
ZEDZBEBBGBQWBP-UHFFFAOYSA-N

Cite this record

CBID:39594 http://www.chembase.cn/molecule-39594.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-1,2,4-triazol-1-yl)acetonitrile
IUPAC Traditional name
2-(1,2,4-triazol-1-yl)acetonitrile
Synonyms
2-(1H-1,2,4-Triazol-1-yl)acetonitrile
CAS Number
81606-79-3
MDL Number
MFCD00792910
PubChem SID
161002901
PubChem CID
2764838

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764838 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.383045  H Acceptors
H Donor LogD (pH = 5.5) -0.7496623 
LogD (pH = 7.4) -0.74952894  Log P -0.7494816 
Molar Refractivity 39.1994 cm3 Polarizability 9.844771 Å3
Polar Surface Area 54.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
55 - 58 °C expand Show data source
55-58°C expand Show data source
Hydrophobicity(logP)
-1.413 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
95% expand Show data source
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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