3-(4-ethyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione

C12H12N4S3 — CID 82430286

IUPAC3-(4-ethyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCc1nc(-c2cccs2)sc1-c1n[nH]c(=S)n1C
InChIInChI=1S/C12H12N4S3/c1-3-7-9(10-14-15-12(17)16(10)2)19-11(13-7)8-5-4-6-18-8/h4-6H,3H2,1-2H3,(H,15,17)
InChIKeyLUTAAZJVTLLIJR-UHFFFAOYSA-N
MW308.46 g/mol
LogP3.89
Rot. Bonds3

About 3-(4-ethyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(4-ethyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 82430286) has the molecular formula C12H12N4S3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 3-(4-ethyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-ethyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID82430286
Molecular FormulaC12H12N4S3
Molecular Weight308.46 g/mol
Exact Mass308.02
IUPAC Name3-(4-ethyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCc1nc(-c2cccs2)sc1-c1n[nH]c(=S)n1C
InChIInChI=1S/C12H12N4S3/c1-3-7-9(10-14-15-12(17)16(10)2)19-11(13-7)8-5-4-6-18-8/h4-6H,3H2,1-2H3,(H,15,17)
InChIKeyLUTAAZJVTLLIJR-UHFFFAOYSA-N
XLogP3.89
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-propyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione
CID 82432787
4-ethyl-3-[4-ethyl-2-(furan-2-yl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole-5-thione
CID 82430321
4-ethyl-2-thiophen-2-yl-1,3-thiazole-5-carbothioamide
CID 82430275
1-(4-ethyl-2-thiophen-2-yl-1,3-thiazol-5-yl)ethanone
CID 82430291
4-(dimethylamino)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 83018416
3-(4-tert-butyl-2-ethyl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 82438308
4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 16637046
4-methyl-3-(2-propan-2-yl-4-propyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 82431368
3-(5-ethylfuran-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389400
4-[2-[di(propan-2-yl)amino]ethyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 29073839
4-(1-methylsulfonylpropan-2-yl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 64644003
3-(3-ethyl-1-methylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 102810804

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-ethyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 82430286) is 3-(4-ethyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-ethyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-ethyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione is CCc1nc(-c2cccs2)sc1-c1n[nH]c(=S)n1C.
What is the InChIKey of 3-(4-ethyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LUTAAZJVTLLIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S3/c1-3-7-9(10-14-15-12(17)16(10)2)19-11(13-7)8-5-4-6-18-8/h4-6H,3H2,1-2H3,(H,15,17).
What are the key properties of 3-(4-ethyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(4-ethyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 308.46 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 82430286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).