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

C6H11N3OS — CID 3281955

IUPAC4-ethyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(COC)n[nH]c1=S
InChIInChI=1S/C6H11N3OS/c1-3-9-5(4-10-2)7-8-6(9)11/h3-4H2,1-2H3,(H,8,11)
InChIKeyNELFBZYZQANAML-UHFFFAOYSA-N
MW173.24 g/mol
LogP1.11
Rot. Bonds3

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

4-ethyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3281955) has the molecular formula C6H11N3OS and a molecular weight of 173.24 g/mol. Its IUPAC name is 4-ethyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID3281955
Molecular FormulaC6H11N3OS
Molecular Weight173.24 g/mol
Exact Mass173.06
IUPAC Name4-ethyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(COC)n[nH]c1=S
InChIInChI=1S/C6H11N3OS/c1-3-9-5(4-10-2)7-8-6(9)11/h3-4H2,1-2H3,(H,8,11)
InChIKeyNELFBZYZQANAML-UHFFFAOYSA-N
XLogP1.11
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 51.11
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-(methoxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione (CID 3281955) is 4-ethyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione is CCn1c(COC)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NELFBZYZQANAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3OS/c1-3-9-5(4-10-2)7-8-6(9)11/h3-4H2,1-2H3,(H,8,11).
What are the key properties of 4-ethyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 173.24 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3281955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).