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4320-93-8 molecular structure
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3-(2H-1,2,3-triazol-2-yl)propanenitrile

ChemBase ID: 253549
Molecular Formular: C5H6N4
Molecular Mass: 122.12794
Monoisotopic Mass: 122.05924621
SMILES and InChIs

SMILES:
n1(nccn1)CCC#N
Canonical SMILES:
N#CCCn1nccn1
InChI:
InChI=1S/C5H6N4/c6-2-1-5-9-7-3-4-8-9/h3-4H,1,5H2
InChIKey:
IHKCPSCMGQIIOH-UHFFFAOYSA-N

Cite this record

CBID:253549 http://www.chembase.cn/molecule-253549.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2H-1,2,3-triazol-2-yl)propanenitrile
IUPAC Traditional name
3-(1,2,3-triazol-2-yl)propanenitrile
Synonyms
3-(2H-1,2,3-triazol-2-yl)propanenitrile
CAS Number
4320-93-8
MDL Number
MFCD09040577
PubChem SID
164309459
PubChem CID
16227890

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-27315 external link Add to cart Please log in.
Data Source Data ID
PubChem 16227890 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.5016499  LogD (pH = 7.4) -0.5016493 
Log P -0.5016493  Molar Refractivity 43.6533 cm3
Polarizability 11.660149 Å3 Polar Surface Area 54.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.461 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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