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14910-06-6 molecular structure
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5-(pyridin-4-yl)-1H-1,2,4-triazole-3-thiol

ChemBase ID: 121523
Molecular Formular: C7H6N4S
Molecular Mass: 178.21434
Monoisotopic Mass: 178.03131721
SMILES and InChIs

SMILES:
[nH]1c(nnc1S)c1ccncc1
Canonical SMILES:
Sc1nnc([nH]1)c1ccncc1
InChI:
InChI=1S/C7H6N4S/c12-7-9-6(10-11-7)5-1-3-8-4-2-5/h1-4H,(H2,9,10,11,12)
InChIKey:
PBTAXYKMCKLQSM-UHFFFAOYSA-N

Cite this record

CBID:121523 http://www.chembase.cn/molecule-121523.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(pyridin-4-yl)-1H-1,2,4-triazole-3-thiol
5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
5-(pyridin-4-yl)-1H-1,2,4-triazole-3-thiol
5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
Synonyms
5-(4-Pyridyl)-1H-1,2,4-triazole-3-thiol
5-pyridin-4-yl-4H-1,2,4-triazole-3-thiol
5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
5-(4-吡啶基)-1H-1,2,4-三唑-3-硫醇
CAS Number
14910-06-6
1477-24-3
MDL Number
MFCD00468122
PubChem SID
162215876
24867480
PubChem CID
920433

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 920433 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5283666  H Acceptors
H Donor LogD (pH = 5.5) 0.46397495 
LogD (pH = 7.4) 0.20919564  Log P 0.47887915 
Molar Refractivity 59.6568 cm3 Polarizability 18.701242 Å3
Polar Surface Area 54.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
308-313 °C(lit.) expand Show data source
319 - 321°C expand Show data source
Hydrophobicity(logP)
0.849 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-36 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
98% expand Show data source
Empirical Formula (Hill Notation)
C7H6N4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 438901 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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