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886361-79-1 molecular structure
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[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]methanamine

ChemBase ID: 41555
Molecular Formular: C9H9ClN4
Molecular Mass: 208.64756
Monoisotopic Mass: 208.05157399
SMILES and InChIs

SMILES:
n1n(cc(n1)CN)c1ccc(cc1)Cl
Canonical SMILES:
NCc1nnn(c1)c1ccc(cc1)Cl
InChI:
InChI=1S/C9H9ClN4/c10-7-1-3-9(4-2-7)14-6-8(5-11)12-13-14/h1-4,6H,5,11H2
InChIKey:
BYTINHZLLQJDHE-UHFFFAOYSA-N

Cite this record

CBID:41555 http://www.chembase.cn/molecule-41555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]methanamine
IUPAC Traditional name
[1-(4-chlorophenyl)-1,2,3-triazol-4-yl]methanamine
Synonyms
[1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl]methanamine
[1-(4-Chlorophenyl)-1H-1,2,3-triazol-4-yl]-methanamine
CAS Number
886361-79-1
MDL Number
MFCD08056633
PubChem SID
162046318
PubChem CID
18526005

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18526005 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.0545387  LogD (pH = 7.4) 0.6169537 
Log P 1.4894735  Molar Refractivity 55.5327 cm3
Polarizability 21.745436 Å3 Polar Surface Area 56.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
99 - 101 °C expand Show data source
99-101°C 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
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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