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

C9H16N4OS — CID 4689629

IUPAC4-ethyl-3-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CN2CCOCC2)n[nH]c1=S
InChIInChI=1S/C9H16N4OS/c1-2-13-8(10-11-9(13)15)7-12-3-5-14-6-4-12/h2-7H2,1H3,(H,11,15)
InChIKeyINZQZAYXCYGKMI-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.79
Rot. Bonds3

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

4-ethyl-3-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4689629) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 4-ethyl-3-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID4689629
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name4-ethyl-3-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CN2CCOCC2)n[nH]c1=S
InChIInChI=1S/C9H16N4OS/c1-2-13-8(10-11-9(13)15)7-12-3-5-14-6-4-12/h2-7H2,1H3,(H,11,15)
InChIKeyINZQZAYXCYGKMI-UHFFFAOYSA-N
XLogP0.79
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.79
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-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 4689629) is 4-ethyl-3-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione is CCn1c(CN2CCOCC2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is INZQZAYXCYGKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-2-13-8(10-11-9(13)15)7-12-3-5-14-6-4-12/h2-7H2,1H3,(H,11,15).
What are the key properties of 4-ethyl-3-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(morpholin-4-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 228.32 g/mol, XLogP of 0.79, 3 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-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4689629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).