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550364-01-7 molecular structure
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3-(2H-1,2,3-triazol-4-yl)benzonitrile

ChemBase ID: 294346
Molecular Formular: C9H6N4
Molecular Mass: 170.17074
Monoisotopic Mass: 170.05924621
SMILES and InChIs

SMILES:
N#Cc1cccc(c2n[nH]nc2)c1
Canonical SMILES:
N#Cc1cccc(c1)c1n[nH]nc1
InChI:
InChI=1S/C9H6N4/c10-5-7-2-1-3-8(4-7)9-6-11-13-12-9/h1-4,6H,(H,11,12,13)
InChIKey:
WTEOJKCYXGSBQC-UHFFFAOYSA-N

Cite this record

CBID:294346 http://www.chembase.cn/molecule-294346.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2H-1,2,3-triazol-4-yl)benzonitrile
IUPAC Traditional name
3-(2H-1,2,3-triazol-4-yl)benzonitrile
Synonyms
3-(2H-1,2,3-Triazol-4-yl)benzonitrile
CAS Number
550364-01-7
MDL Number
MFCD08275073
PubChem SID
180679877
PubChem CID
11275256

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11275256 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.6004305  H Acceptors
H Donor LogD (pH = 5.5) 1.3908671 
LogD (pH = 7.4) 1.3882396  Log P 1.3909016 
Molar Refractivity 49.1598 cm3 Polarizability 19.034933 Å3
Polar Surface Area 65.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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