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

C12H20N4O2S — CID 46674339

IUPAC1-(2-methylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone
SMILESCCCc1n[nH]c(=S)n1CC(=O)N1CCOC(C)C1
InChIInChI=1S/C12H20N4O2S/c1-3-4-10-13-14-12(19)16(10)8-11(17)15-5-6-18-9(2)7-15/h9H,3-8H2,1-2H3,(H,14,19)
InChIKeyFYQZAZGUGZELSO-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.14
Rot. Bonds4

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

1-(2-methylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone (PubChem CID 46674339) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-(2-methylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(2-methylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone
PubChem CID46674339
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name1-(2-methylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone
SMILESCCCc1n[nH]c(=S)n1CC(=O)N1CCOC(C)C1
InChIInChI=1S/C12H20N4O2S/c1-3-4-10-13-14-12(19)16(10)8-11(17)15-5-6-18-9(2)7-15/h9H,3-8H2,1-2H3,(H,14,19)
InChIKeyFYQZAZGUGZELSO-UHFFFAOYSA-N
XLogP1.14
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.14
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-methylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone?
The IUPAC name of 1-(2-methylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone (CID 46674339) is 1-(2-methylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone.
What is the SMILES notation for 1-(2-methylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone?
The canonical SMILES for 1-(2-methylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone is CCCc1n[nH]c(=S)n1CC(=O)N1CCOC(C)C1.
What is the InChIKey of 1-(2-methylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone?
The InChIKey is FYQZAZGUGZELSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-3-4-10-13-14-12(19)16(10)8-11(17)15-5-6-18-9(2)7-15/h9H,3-8H2,1-2H3,(H,14,19).
What are the key properties of 1-(2-methylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone?
1-(2-methylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone has a molecular weight of 284.38 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylmorpholin-4-yl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethanone is sourced from PubChem (CID 46674339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).