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

C12H21N5OS — CID 55158404

IUPAC4-ethyl-3-(3-morpholin-4-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N2CCC(N3CCOCC3)C2)n[nH]c1=S
InChIInChI=1S/C12H21N5OS/c1-2-17-11(13-14-12(17)19)16-4-3-10(9-16)15-5-7-18-8-6-15/h10H,2-9H2,1H3,(H,14,19)
InChIKeyCNWWVKVXFHOUTF-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.87
Rot. Bonds3

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

4-ethyl-3-(3-morpholin-4-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 55158404) has the molecular formula C12H21N5OS and a molecular weight of 283.40 g/mol. Its IUPAC name is 4-ethyl-3-(3-morpholin-4-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(3-morpholin-4-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID55158404
Molecular FormulaC12H21N5OS
Molecular Weight283.40 g/mol
Exact Mass283.15
IUPAC Name4-ethyl-3-(3-morpholin-4-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(N2CCC(N3CCOCC3)C2)n[nH]c1=S
InChIInChI=1S/C12H21N5OS/c1-2-17-11(13-14-12(17)19)16-4-3-10(9-16)15-5-7-18-8-6-15/h10H,2-9H2,1H3,(H,14,19)
InChIKeyCNWWVKVXFHOUTF-UHFFFAOYSA-N
XLogP0.87
TPSA49.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-morpholin-4-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(3-morpholin-4-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione (CID 55158404) is 4-ethyl-3-(3-morpholin-4-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(3-morpholin-4-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(3-morpholin-4-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione is CCn1c(N2CCC(N3CCOCC3)C2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(3-morpholin-4-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CNWWVKVXFHOUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5OS/c1-2-17-11(13-14-12(17)19)16-4-3-10(9-16)15-5-7-18-8-6-15/h10H,2-9H2,1H3,(H,14,19).
What are the key properties of 4-ethyl-3-(3-morpholin-4-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(3-morpholin-4-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 283.40 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3-morpholin-4-ylpyrrolidin-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 55158404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).