3-ethyl-4-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione

C9H11N3S2 — CID 131181901

IUPAC3-ethyl-4-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1-c1cscc1C
InChIInChI=1S/C9H11N3S2/c1-3-8-10-11-9(13)12(8)7-5-14-4-6(7)2/h4-5H,3H2,1-2H3,(H,11,13)
InChIKeyQYRAXTOSYAHCQT-UHFFFAOYSA-N
MW225.34 g/mol
LogP2.86
Rot. Bonds2

About 3-ethyl-4-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione

3-ethyl-4-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 131181901) has the molecular formula C9H11N3S2 and a molecular weight of 225.34 g/mol. Its IUPAC name is 3-ethyl-4-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID131181901
Molecular FormulaC9H11N3S2
Molecular Weight225.34 g/mol
Exact Mass225.04
IUPAC Name3-ethyl-4-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1-c1cscc1C
InChIInChI=1S/C9H11N3S2/c1-3-8-10-11-9(13)12(8)7-5-14-4-6(7)2/h4-5H,3H2,1-2H3,(H,11,13)
InChIKeyQYRAXTOSYAHCQT-UHFFFAOYSA-N
XLogP2.86
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 52.86
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

4-(2-chloro-4-iodophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
CID 107607143
3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389739
4-(5-iodo-2-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114257660
4-(2,3-dimethylphenyl)-3-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]butyl]-1H-1,2,4-triazole-5-thione
CID 4072251
4-(2-bromo-5-chloro-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 104724553
4-(3-ethyl-4-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114250415
4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 62812005
4-(3-fluoro-2-iodophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114260592
4-(dimethylamino)-3-ethyl-1H-1,2,4-triazole-5-thione
CID 83017824
4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 18524371
3-ethyl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione
CID 55115405
3-(diethoxyphosphinothioylsulfanylmethyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 10810379

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione (CID 131181901) is 3-ethyl-4-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1-c1cscc1C.
What is the InChIKey of 3-ethyl-4-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QYRAXTOSYAHCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S2/c1-3-8-10-11-9(13)12(8)7-5-14-4-6(7)2/h4-5H,3H2,1-2H3,(H,11,13).
What are the key properties of 3-ethyl-4-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
3-ethyl-4-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 225.34 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(4-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 131181901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).