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90871-45-7 molecular structure
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4-propyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 234545
Molecular Formular: C10H12N4S
Molecular Mass: 220.29408
Monoisotopic Mass: 220.0782674
SMILES and InChIs

SMILES:
n1(c(nnc1S)c1ccncc1)CCC
Canonical SMILES:
CCCn1c(S)nnc1c1ccncc1
InChI:
InChI=1S/C10H12N4S/c1-2-7-14-9(12-13-10(14)15)8-3-5-11-6-4-8/h3-6H,2,7H2,1H3,(H,13,15)
InChIKey:
LZRLGHCSTYKCRQ-UHFFFAOYSA-N

Cite this record

CBID:234545 http://www.chembase.cn/molecule-234545.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-propyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-propyl-5-(pyridin-4-yl)-1,2,4-triazole-3-thiol
Synonyms
4-propyl-5-pyridin-4-yl-4H-1,2,4-triazole-3-thiol
CAS Number
90871-45-7
MDL Number
MFCD05134115
PubChem SID
164290455
PubChem CID
951876

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 951876 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.8225446  H Acceptors
H Donor LogD (pH = 5.5) 1.5709058 
LogD (pH = 7.4) 1.4486281  Log P 1.5818856 
Molar Refractivity 73.8261 cm3 Polarizability 24.145088 Å3
Polar Surface Area 43.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
258 - 260°C expand Show data source
Hydrophobicity(logP)
1.507 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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