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

C8H14N4OS — CID 4962612

IUPAC4-ethyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N2CCOCC2)n[nH]c1=S
InChIInChI=1S/C8H14N4OS/c1-2-12-7(9-10-8(12)14)11-3-5-13-6-4-11/h2-6H2,1H3,(H,10,14)
InChIKeyVYSYDSSGQZYSEK-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.80
Rot. Bonds2

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

4-ethyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 4962612) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-ethyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID4962612
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Name4-ethyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N2CCOCC2)n[nH]c1=S
InChIInChI=1S/C8H14N4OS/c1-2-12-7(9-10-8(12)14)11-3-5-13-6-4-11/h2-6H2,1H3,(H,10,14)
InChIKeyVYSYDSSGQZYSEK-UHFFFAOYSA-N
XLogP0.80
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-morpholin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione (CID 4962612) is 4-ethyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione is CCn1c(N2CCOCC2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is VYSYDSSGQZYSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-2-12-7(9-10-8(12)14)11-3-5-13-6-4-11/h2-6H2,1H3,(H,10,14).
What are the key properties of 4-ethyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione?
4-ethyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 214.29 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-morpholin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4962612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).