4-ethyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C8H9N3S2 — CID 736525

IUPAC4-ethyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C8H9N3S2/c1-2-11-7(9-10-8(11)12)6-4-3-5-13-6/h3-5H,2H2,1H3,(H,10,12)
InChIKeyKPYYIQKXNFIIQR-UHFFFAOYSA-N
MW211.32 g/mol
LogP2.69
Rot. Bonds2

About 4-ethyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-ethyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 736525) has the molecular formula C8H9N3S2 and a molecular weight of 211.32 g/mol. Its IUPAC name is 4-ethyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID736525
Molecular FormulaC8H9N3S2
Molecular Weight211.32 g/mol
Exact Mass211.02
IUPAC Name4-ethyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C8H9N3S2/c1-2-11-7(9-10-8(11)12)6-4-3-5-13-6/h3-5H,2H2,1H3,(H,10,12)
InChIKeyKPYYIQKXNFIIQR-UHFFFAOYSA-N
XLogP2.69
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.32
LogP ≤ 52.69
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-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 736525) is 4-ethyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is CCn1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is KPYYIQKXNFIIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S2/c1-2-11-7(9-10-8(11)12)6-4-3-5-13-6/h3-5H,2H2,1H3,(H,10,12).
What are the key properties of 4-ethyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-ethyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 211.32 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 736525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).