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146887-21-0 molecular structure
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3-[(dichloro-1,3,5-triazin-2-yl)amino]benzonitrile

ChemBase ID: 78902
Molecular Formular: C10H5Cl2N5
Molecular Mass: 266.0862
Monoisotopic Mass: 264.99220055
SMILES and InChIs

SMILES:
n1c(nc(nc1Cl)Cl)Nc1cccc(c1)C#N
Canonical SMILES:
N#Cc1cccc(c1)Nc1nc(Cl)nc(n1)Cl
InChI:
InChI=1S/C10H5Cl2N5/c11-8-15-9(12)17-10(16-8)14-7-3-1-2-6(4-7)5-13/h1-4H,(H,14,15,16,17)
InChIKey:
AUFWCRWUKLWVCY-UHFFFAOYSA-N

Cite this record

CBID:78902 http://www.chembase.cn/molecule-78902.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(dichloro-1,3,5-triazin-2-yl)amino]benzonitrile
IUPAC Traditional name
3-[(dichloro-1,3,5-triazin-2-yl)amino]benzonitrile
Synonyms
3-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]benzonitrile
CAS Number
146887-21-0
MDL Number
MFCD00105932
PubChem SID
162043665
PubChem CID
2774416

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774416 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.487189  H Acceptors
H Donor LogD (pH = 5.5) 3.6476402 
LogD (pH = 7.4) 3.6476061  Log P 3.6476407 
Molar Refractivity 67.6726 cm3 Polarizability 24.32431 Å3
Polar Surface Area 74.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
TECH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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