1-(2-methoxyethyl)-4,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one

C12H16N4O2S — CID 82525670

IUPAC1-(2-methoxyethyl)-4,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one
SMILESCOCCn1c(C)cc(C)c(-c2nc(=S)[nH][nH]2)c1=O
InChIInChI=1S/C12H16N4O2S/c1-7-6-8(2)16(4-5-18-3)11(17)9(7)10-13-12(19)15-14-10/h6H,4-5H2,1-3H3,(H2,13,14,15,19)
InChIKeyVKUNRVWLAYUMAV-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.56
Rot. Bonds4

About 1-(2-methoxyethyl)-4,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one

1-(2-methoxyethyl)-4,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one (PubChem CID 82525670) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one
PubChem CID82525670
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name1-(2-methoxyethyl)-4,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one
SMILESCOCCn1c(C)cc(C)c(-c2nc(=S)[nH][nH]2)c1=O
InChIInChI=1S/C12H16N4O2S/c1-7-6-8(2)16(4-5-18-3)11(17)9(7)10-13-12(19)15-14-10/h6H,4-5H2,1-3H3,(H2,13,14,15,19)
InChIKeyVKUNRVWLAYUMAV-UHFFFAOYSA-N
XLogP1.56
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
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-methoxyethyl)-4,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one?
The IUPAC name of 1-(2-methoxyethyl)-4,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one (CID 82525670) is 1-(2-methoxyethyl)-4,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one.
What is the SMILES notation for 1-(2-methoxyethyl)-4,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one?
The canonical SMILES for 1-(2-methoxyethyl)-4,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one is COCCn1c(C)cc(C)c(-c2nc(=S)[nH][nH]2)c1=O.
What is the InChIKey of 1-(2-methoxyethyl)-4,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one?
The InChIKey is VKUNRVWLAYUMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-7-6-8(2)16(4-5-18-3)11(17)9(7)10-13-12(19)15-14-10/h6H,4-5H2,1-3H3,(H2,13,14,15,19).
What are the key properties of 1-(2-methoxyethyl)-4,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one?
1-(2-methoxyethyl)-4,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one has a molecular weight of 280.35 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4,6-dimethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridin-2-one is sourced from PubChem (CID 82525670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).