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

C9H17N4OS+ — CID 7596699

IUPAC4-ethyl-3-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C[NH+]2CCOCC2)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)/p+1
InChIKeyINZQZAYXCYGKMI-UHFFFAOYSA-O
MW229.33 g/mol
LogP-0.62
Rot. Bonds3

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

4-ethyl-3-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 7596699) has the molecular formula C9H17N4OS+ and a molecular weight of 229.33 g/mol. Its IUPAC name is 4-ethyl-3-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID7596699
Molecular FormulaC9H17N4OS+
Molecular Weight229.33 g/mol
Exact Mass229.11
IUPAC Name4-ethyl-3-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C[NH+]2CCOCC2)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)/p+1
InChIKeyINZQZAYXCYGKMI-UHFFFAOYSA-O
XLogP-0.62
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
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-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 7596699) is 4-ethyl-3-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-5-thione is CCn1c(C[NH+]2CCOCC2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is INZQZAYXCYGKMI-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 4-ethyl-3-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 229.33 g/mol, XLogP of -0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(morpholin-4-ium-4-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 7596699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).