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MFCD01940465 molecular structure
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4-amino-5-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 71847
Molecular Formular: C8H7FN4S
Molecular Mass: 210.2313832
Monoisotopic Mass: 210.03754546
SMILES and InChIs

SMILES:
n1(c(nnc1c1c(cccc1)F)S)N
Canonical SMILES:
Fc1ccccc1c1nnc(n1N)S
InChI:
InChI=1S/C8H7FN4S/c9-6-4-2-1-3-5(6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
InChIKey:
FVYAMLSLCJJJHJ-UHFFFAOYSA-N

Cite this record

CBID:71847 http://www.chembase.cn/molecule-71847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-amino-5-(2-fluorophenyl)-1,2,4-triazole-3-thiol
Synonyms
4-Amino-5-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
4-Amino-5-(2-fluoro-phenyl)-4H-[1,2,4]triazole-3-thiol
MDL Number
MFCD01940465
PubChem SID
162037205
PubChem CID
2478593

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2478593 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3391876  H Acceptors
H Donor LogD (pH = 5.5) 0.8676074 
LogD (pH = 7.4) 0.5594841  Log P 0.8736545 
Molar Refractivity 67.9249 cm3 Polarizability 20.428852 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
184 - 186°C expand Show data source
Hydrophobicity(logP)
1.951 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download 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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