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27799-83-3 molecular structure
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1-methyl-1H-1,2,3-benzotriazol-5-amine

ChemBase ID: 54657
Molecular Formular: C7H8N4
Molecular Mass: 148.16522
Monoisotopic Mass: 148.07489628
SMILES and InChIs

SMILES:
n1nc2c(n1C)ccc(c2)N
Canonical SMILES:
Nc1ccc2c(c1)nnn2C
InChI:
InChI=1S/C7H8N4/c1-11-7-3-2-5(8)4-6(7)9-10-11/h2-4H,8H2,1H3
InChIKey:
QSESSKWYDOHYAW-UHFFFAOYSA-N

Cite this record

CBID:54657 http://www.chembase.cn/molecule-54657.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-1,2,3-benzotriazol-5-amine
IUPAC Traditional name
1-methyl-1,2,3-benzotriazol-5-amine
Synonyms
1-Methyl-1H-1,2,3-benzotriazol-5-amine
CAS Number
27799-83-3
MDL Number
MFCD18651767
PubChem SID
162059420
PubChem CID
226197

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 226197 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5951974  LogD (pH = 7.4) 0.5960218 
Log P 0.59603226  Molar Refractivity 53.9745 cm3
Polarizability 16.663036 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
182 - 184 °C expand Show data source
182-184°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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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