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337473-17-3 molecular structure
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4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27786
Molecular Formular: C8H9N3S2
Molecular Mass: 211.30716
Monoisotopic Mass: 211.0237893
SMILES and InChIs

SMILES:
n1(c(nnc1S)c1sccc1)CC
Canonical SMILES:
CCn1c(S)nnc1c1cccs1
InChI:
InChI=1S/C8H9N3S2/c1-2-11-7(9-10-8(11)12)6-4-3-5-13-6/h3-5H,2H2,1H3,(H,10,12)
InChIKey:
KPYYIQKXNFIIQR-UHFFFAOYSA-N

Cite this record

CBID:27786 http://www.chembase.cn/molecule-27786.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-ethyl-5-(thiophen-2-yl)-1,2,4-triazole-3-thiol
Synonyms
4-Ethyl-5-thien-2-yl-4H-1,2,4-triazole-3-thiol
4-ethyl-5-(2-thienyl)-4H-1,2,4-triazole-3-thiol
4-Ethyl-5-thiophen-2-yl-4H-[1,2,4]triazole-3-thiol
CAS Number
337473-17-3
MDL Number
MFCD03161622
PubChem SID
160991093
PubChem CID
736525

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 736525 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.850724  H Acceptors
H Donor LogD (pH = 5.5) 2.0523038 
LogD (pH = 7.4) 1.9282209  Log P 2.0541837 
Molar Refractivity 68.3489 cm3 Polarizability 21.877783 Å3
Polar Surface Area 30.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
103 - 105°C expand Show data source
Hydrophobicity(logP)
2.273 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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