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438230-35-4 molecular structure
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4-ethyl-5-(2-methylfuran-3-yl)-4H-1,2,4-triazole-3-thiol

ChemBase ID: 27792
Molecular Formular: C9H11N3OS
Molecular Mass: 209.26814
Monoisotopic Mass: 209.06228299
SMILES and InChIs

SMILES:
c1(n(c(nn1)S)CC)c1c(occ1)C
Canonical SMILES:
CCn1c(S)nnc1c1ccoc1C
InChI:
InChI=1S/C9H11N3OS/c1-3-12-8(10-11-9(12)14)7-4-5-13-6(7)2/h4-5H,3H2,1-2H3,(H,11,14)
InChIKey:
RGBAHSPETWCIOA-UHFFFAOYSA-N

Cite this record

CBID:27792 http://www.chembase.cn/molecule-27792.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-5-(2-methylfuran-3-yl)-4H-1,2,4-triazole-3-thiol
IUPAC Traditional name
4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazole-3-thiol
Synonyms
4-Ethyl-5-(2-methyl-3-furyl)-4H-1,2,4-triazole-3-thiol
CAS Number
438230-35-4
MDL Number
MFCD03075326
PubChem SID
160991099
PubChem CID
756798

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 756798 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.6482325  H Acceptors
H Donor LogD (pH = 5.5) 1.6138462 
LogD (pH = 7.4) 1.4315233  Log P 1.6168424 
Molar Refractivity 69.1221 cm3 Polarizability 21.846083 Å3
Polar Surface Area 43.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.746 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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