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338982-42-6 molecular structure
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3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-amine

ChemBase ID: 100697
Molecular Formular: C7H5F3N4
Molecular Mass: 202.1366096
Monoisotopic Mass: 202.04663084
SMILES and InChIs

SMILES:
n1c(n2c(n1)c(ccc2)N)C(F)(F)F
Canonical SMILES:
Nc1cccn2c1nnc2C(F)(F)F
InChI:
InChI=1S/C7H5F3N4/c8-7(9,10)6-13-12-5-4(11)2-1-3-14(5)6/h1-3H,11H2
InChIKey:
AFVSVXFYNSLIHR-UHFFFAOYSA-N

Cite this record

CBID:100697 http://www.chembase.cn/molecule-100697.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-amine
IUPAC Traditional name
3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-amine
Synonyms
3-(Trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridin-8-amine
8-Amino-3-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine
CAS Number
338982-42-6
MDL Number
MFCD01936016
PubChem SID
162086632
PubChem CID
2777909

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC9507 external link Add to cart Please log in.
Data Source Data ID
PubChem 2777909 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.22554973  LogD (pH = 7.4) 0.22556499 
Log P 0.22556518  Molar Refractivity 46.3039 cm3
Polarizability 14.956382 Å3 Polar Surface Area 56.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
153-155°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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