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

C9H11N3S2 — CID 67070783

IUPAC4-ethyl-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccc(C)s2)n[nH]c1=S
InChIInChI=1S/C9H11N3S2/c1-3-12-8(10-11-9(12)13)7-5-4-6(2)14-7/h4-5H,3H2,1-2H3,(H,11,13)
InChIKeyKZMINBBJWYEABR-UHFFFAOYSA-N
MW225.34 g/mol
LogP3.00
Rot. Bonds2

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

4-ethyl-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 67070783) has the molecular formula C9H11N3S2 and a molecular weight of 225.34 g/mol. Its IUPAC name is 4-ethyl-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID67070783
Molecular FormulaC9H11N3S2
Molecular Weight225.34 g/mol
Exact Mass225.04
IUPAC Name4-ethyl-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccc(C)s2)n[nH]c1=S
InChIInChI=1S/C9H11N3S2/c1-3-12-8(10-11-9(12)13)7-5-4-6(2)14-7/h4-5H,3H2,1-2H3,(H,11,13)
InChIKeyKZMINBBJWYEABR-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
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 4-ethyl-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione (CID 67070783) is 4-ethyl-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione is CCn1c(-c2ccc(C)s2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KZMINBBJWYEABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S2/c1-3-12-8(10-11-9(12)13)7-5-4-6(2)14-7/h4-5H,3H2,1-2H3,(H,11,13).
What are the key properties of 4-ethyl-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 225.34 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(5-methylthiophen-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 67070783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).