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MFCD05182412 molecular structure
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3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-amine

ChemBase ID: 270176
Molecular Formular: C9H7F3N4
Molecular Mass: 228.1738896
Monoisotopic Mass: 228.0622809
SMILES and InChIs

SMILES:
n1c(n[nH]c1N)c1cc(C(F)(F)F)ccc1
Canonical SMILES:
Nc1[nH]nc(n1)c1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C9H7F3N4/c10-9(11,12)6-3-1-2-5(4-6)7-14-8(13)16-15-7/h1-4H,(H3,13,14,15,16)
InChIKey:
KFQHVPAQPKJTHF-UHFFFAOYSA-N

Cite this record

CBID:270176 http://www.chembase.cn/molecule-270176.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-amine
IUPAC Traditional name
5-[3-(trifluoromethyl)phenyl]-2H-1,2,4-triazol-3-amine
Synonyms
3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-amine
MDL Number
MFCD05182412
PubChem SID
164326086
PubChem CID
3307373

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68925 external link Add to cart Please log in.
Data Source Data ID
PubChem 3307373 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.472347  H Acceptors
H Donor LogD (pH = 5.5) 2.768876 
LogD (pH = 7.4) 2.7781818  Log P 2.778338 
Molar Refractivity 64.478 cm3 Polarizability 18.84726 Å3
Polar Surface Area 67.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
221 - 223°C expand Show data source
Hydrophobicity(logP)
2.513 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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