3-(5-ethylfuran-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione

C9H11N3OS — CID 115389400

IUPAC3-(5-ethylfuran-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(-c2n[nH]c(=S)n2C)o1
InChIInChI=1S/C9H11N3OS/c1-3-6-4-5-7(13-6)8-10-11-9(14)12(8)2/h4-5H,3H2,1-2H3,(H,11,14)
InChIKeySPRUQAKHUYKYSW-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.30
Rot. Bonds2

About 3-(5-ethylfuran-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(5-ethylfuran-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 115389400) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 3-(5-ethylfuran-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-ethylfuran-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID115389400
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name3-(5-ethylfuran-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(-c2n[nH]c(=S)n2C)o1
InChIInChI=1S/C9H11N3OS/c1-3-6-4-5-7(13-6)8-10-11-9(14)12(8)2/h4-5H,3H2,1-2H3,(H,11,14)
InChIKeySPRUQAKHUYKYSW-UHFFFAOYSA-N
XLogP2.30
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-ethylpyrazol-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 7172342
3-(3-ethyl-1-methylpyrazol-4-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 102810804
4-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 4726902
2-ethyl-6-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82442204
3-(5-methylfuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390021
4-methyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115389387
3-(4-ethyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 82430286
3-(4-bromo-5-ethylthiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 4775445
3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 779629
3-(5-ethylfuran-2-yl)-1-methylpyrazol-5-amine
CID 79095617
4-methyl-3-(5-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 10012901
2-(5-ethylfuran-2-yl)-N,5,6-trimethylpyrimidin-4-amine
CID 62344723

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethylfuran-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-ethylfuran-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 115389400) is 3-(5-ethylfuran-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-ethylfuran-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-ethylfuran-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione is CCc1ccc(-c2n[nH]c(=S)n2C)o1.
What is the InChIKey of 3-(5-ethylfuran-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is SPRUQAKHUYKYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-3-6-4-5-7(13-6)8-10-11-9(14)12(8)2/h4-5H,3H2,1-2H3,(H,11,14).
What are the key properties of 3-(5-ethylfuran-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(5-ethylfuran-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 209.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethylfuran-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).