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15966-68-4 molecular structure
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4-(5-phenyl-1H-1,2,3-triazol-1-yl)aniline

ChemBase ID: 14409
Molecular Formular: C14H12N4
Molecular Mass: 236.27188
Monoisotopic Mass: 236.1061964
SMILES and InChIs

SMILES:
n1(c(c2ccccc2)cnn1)c1ccc(cc1)N
Canonical SMILES:
Nc1ccc(cc1)n1nncc1c1ccccc1
InChI:
InChI=1S/C14H12N4/c15-12-6-8-13(9-7-12)18-14(10-16-17-18)11-4-2-1-3-5-11/h1-10H,15H2
InChIKey:
FKXSKUWASSDIAV-UHFFFAOYSA-N

Cite this record

CBID:14409 http://www.chembase.cn/molecule-14409.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(5-phenyl-1H-1,2,3-triazol-1-yl)aniline
IUPAC Traditional name
4-(5-phenyl-1,2,3-triazol-1-yl)aniline
Synonyms
4-(5-Phenyl-[1,2,3]triazol-1-yl)-phenylamine
CAS Number
15966-68-4
MDL Number
MFCD00498756
PubChem SID
160977716
PubChem CID
781345

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 781345 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.356433  LogD (pH = 7.4) 2.4156783 
Log P 2.4164891  Molar Refractivity 72.4908 cm3
Polarizability 28.688976 Å3 Polar Surface Area 56.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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