1-(2,6-dimethylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone

C13H22N4O2S — CID 46652183

IUPAC1-(2,6-dimethylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone
SMILESCCCc1n[nH]c(=S)n1CC(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C13H22N4O2S/c1-4-5-11-14-15-13(20)17(11)8-12(18)16-6-9(2)19-10(3)7-16/h9-10H,4-8H2,1-3H3,(H,15,20)
InChIKeyYRIYDICQZUJHFT-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.53
Rot. Bonds4

About 1-(2,6-dimethylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone

1-(2,6-dimethylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone (PubChem CID 46652183) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-(2,6-dimethylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone
PubChem CID46652183
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Name1-(2,6-dimethylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone
SMILESCCCc1n[nH]c(=S)n1CC(=O)N1CC(C)OC(C)C1
InChIInChI=1S/C13H22N4O2S/c1-4-5-11-14-15-13(20)17(11)8-12(18)16-6-9(2)19-10(3)7-16/h9-10H,4-8H2,1-3H3,(H,15,20)
InChIKeyYRIYDICQZUJHFT-UHFFFAOYSA-N
XLogP1.53
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.53
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 1-(2,6-dimethylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone?
The IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone (CID 46652183) is 1-(2,6-dimethylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone.
What is the SMILES notation for 1-(2,6-dimethylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone?
The canonical SMILES for 1-(2,6-dimethylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone is CCCc1n[nH]c(=S)n1CC(=O)N1CC(C)OC(C)C1.
What is the InChIKey of 1-(2,6-dimethylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone?
The InChIKey is YRIYDICQZUJHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-4-5-11-14-15-13(20)17(11)8-12(18)16-6-9(2)19-10(3)7-16/h9-10H,4-8H2,1-3H3,(H,15,20).
What are the key properties of 1-(2,6-dimethylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone?
1-(2,6-dimethylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone has a molecular weight of 298.41 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone is sourced from PubChem (CID 46652183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).