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22706-11-2 molecular structure
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4-amino-5-phenyl-4H-1,2,4-triazole-3-thiol

ChemBase ID: 71854
Molecular Formular: C8H8N4S
Molecular Mass: 192.24092
Monoisotopic Mass: 192.04696728
SMILES and InChIs

SMILES:
n1(c(nnc1c1ccccc1)S)N
Canonical SMILES:
Nn1c(S)nnc1c1ccccc1
InChI:
InChI=1S/C8H8N4S/c9-12-7(10-11-8(12)13)6-4-2-1-3-5-6/h1-5H,9H2,(H,11,13)
InChIKey:
OKNHZPGPLNUEPC-UHFFFAOYSA-N

Cite this record

CBID:71854 http://www.chembase.cn/molecule-71854.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5-phenyl-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-amino-5-phenyl-1,2,4-triazole-3-thiol
Synonyms
4-Amino-5-phenyl-4H-1,2,4-triazole-3-thiol
4-Amino-5-phenyl-4H-[1,2,4]triazole-3-thiol
4-Amino-5-phenyl-4H-1,2,4-triazole-3-thiol
4-氨基-5-苯基-4H-1,2,4-三唑-3-硫醇
CAS Number
22706-11-2
21089-45-2
MDL Number
MFCD00269264
PubChem SID
24885250
162037210
PubChem CID
737082

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8856144  H Acceptors
H Donor LogD (pH = 5.5) 0.7291872 
LogD (pH = 7.4) 0.6134089  Log P 0.73095256 
Molar Refractivity 67.7085 cm3 Polarizability 20.730013 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
194 - 196°C expand Show data source
195 °C (dec.)(lit.) expand Show data source
211-215 °C (dec.) expand Show data source
Partition Coefficient
1.206 expand Show data source
Hydrophobicity(logP)
1.805 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C8H8N4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 438553 external link
Packaging
1 g in glass bottle
Sigma Aldrich - 675008 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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