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

C9H11N3S2 — CID 104601919

IUPAC5-(3-ethylthiophen-2-yl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCCc1ccsc1-c1nc(=S)n(C)[nH]1
InChIInChI=1S/C9H11N3S2/c1-3-6-4-5-14-7(6)8-10-9(13)12(2)11-8/h4-5H,3H2,1-2H3,(H,10,11,13)
InChIKeyBILBXQAWHDVMET-UHFFFAOYSA-N
MW225.34 g/mol
LogP2.77
Rot. Bonds2

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

5-(3-ethylthiophen-2-yl)-2-methyl-1H-1,2,4-triazole-3-thione (PubChem CID 104601919) has the molecular formula C9H11N3S2 and a molecular weight of 225.34 g/mol. Its IUPAC name is 5-(3-ethylthiophen-2-yl)-2-methyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(3-ethylthiophen-2-yl)-2-methyl-1H-1,2,4-triazole-3-thione
PubChem CID104601919
Molecular FormulaC9H11N3S2
Molecular Weight225.34 g/mol
Exact Mass225.04
IUPAC Name5-(3-ethylthiophen-2-yl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCCc1ccsc1-c1nc(=S)n(C)[nH]1
InChIInChI=1S/C9H11N3S2/c1-3-6-4-5-14-7(6)8-10-9(13)12(2)11-8/h4-5H,3H2,1-2H3,(H,10,11,13)
InChIKeyBILBXQAWHDVMET-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylthiophen-2-yl)-2-methyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(3-ethylthiophen-2-yl)-2-methyl-1H-1,2,4-triazole-3-thione (CID 104601919) is 5-(3-ethylthiophen-2-yl)-2-methyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(3-ethylthiophen-2-yl)-2-methyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(3-ethylthiophen-2-yl)-2-methyl-1H-1,2,4-triazole-3-thione is CCc1ccsc1-c1nc(=S)n(C)[nH]1.
What is the InChIKey of 5-(3-ethylthiophen-2-yl)-2-methyl-1H-1,2,4-triazole-3-thione?
The InChIKey is BILBXQAWHDVMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S2/c1-3-6-4-5-14-7(6)8-10-9(13)12(2)11-8/h4-5H,3H2,1-2H3,(H,10,11,13).
What are the key properties of 5-(3-ethylthiophen-2-yl)-2-methyl-1H-1,2,4-triazole-3-thione?
5-(3-ethylthiophen-2-yl)-2-methyl-1H-1,2,4-triazole-3-thione has a molecular weight of 225.34 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylthiophen-2-yl)-2-methyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 104601919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).