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16629-40-6 molecular structure
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4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 17595
Molecular Formular: C13H10N4S
Molecular Mass: 254.3103
Monoisotopic Mass: 254.06261734
SMILES and InChIs

SMILES:
n1(c(c2ccncc2)nnc1S)c1ccccc1
Canonical SMILES:
Sc1nnc(n1c1ccccc1)c1ccncc1
InChI:
InChI=1S/C13H10N4S/c18-13-16-15-12(10-6-8-14-9-7-10)17(13)11-4-2-1-3-5-11/h1-9H,(H,16,18)
InChIKey:
KPJBNFINSPXEGF-UHFFFAOYSA-N

Cite this record

CBID:17595 http://www.chembase.cn/molecule-17595.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-phenyl-5-(pyridin-4-yl)-1,2,4-triazole-3-thiol
Synonyms
4-Phenyl-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiol
4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
CAS Number
16629-40-6
MDL Number
MFCD00617794
PubChem SID
160980902
PubChem CID
686249

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 686249 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8548946  H Acceptors
H Donor LogD (pH = 5.5) 1.8117076 
LogD (pH = 7.4) 1.6945503  Log P 1.821 
Molar Refractivity 94.6504 cm3 Polarizability 28.998325 Å3
Polar Surface Area 43.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
290 - 292°C expand Show data source
Hydrophobicity(logP)
1.083 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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