2-[6-(2-oxo-2-pyridin-2-ylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-yl]-1-pyridin-2-ylethanone

C17H13N5O2S — CID 51059575

IUPAC2-[6-(2-oxo-2-pyridin-2-ylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-yl]-1-pyridin-2-ylethanone
SMILESO=C(Cc1n[nH]c(=S)nc1CC(=O)c1ccccn1)c1ccccn1
InChIInChI=1S/C17H13N5O2S/c23-15(11-5-1-3-7-18-11)9-13-14(21-22-17(25)20-13)10-16(24)12-6-2-4-8-19-12/h1-8H,9-10H2,(H,20,22,25)
InChIKeyRJYMAVALIOIJLY-UHFFFAOYSA-N
MW351.39 g/mol
LogP2.17
Rot. Bonds6

About 2-[6-(2-oxo-2-pyridin-2-ylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-yl]-1-pyridin-2-ylethanone

2-[6-(2-oxo-2-pyridin-2-ylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-yl]-1-pyridin-2-ylethanone (PubChem CID 51059575) has the molecular formula C17H13N5O2S and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-[6-(2-oxo-2-pyridin-2-ylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-yl]-1-pyridin-2-ylethanone.

Molecular Properties

Compound Name2-[6-(2-oxo-2-pyridin-2-ylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-yl]-1-pyridin-2-ylethanone
PubChem CID51059575
Molecular FormulaC17H13N5O2S
Molecular Weight351.39 g/mol
Exact Mass351.08
IUPAC Name2-[6-(2-oxo-2-pyridin-2-ylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-yl]-1-pyridin-2-ylethanone
SMILESO=C(Cc1n[nH]c(=S)nc1CC(=O)c1ccccn1)c1ccccn1
InChIInChI=1S/C17H13N5O2S/c23-15(11-5-1-3-7-18-11)9-13-14(21-22-17(25)20-13)10-16(24)12-6-2-4-8-19-12/h1-8H,9-10H2,(H,20,22,25)
InChIKeyRJYMAVALIOIJLY-UHFFFAOYSA-N
XLogP2.17
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4,5-dihydro-1H-imidazol-2-yl)-1-pyridin-2-ylethanone
CID 116826220
2-[3-amino-6-(2-oxo-2-pyridin-2-ylethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-yl]-1-pyridin-2-ylethanone
CID 51059432
3-amino-1-pyridin-2-ylpropan-1-one
CID 45079500
2-(4,5-dihydro-1,3-oxazol-2-yl)-1-pyridin-2-ylethanone
CID 116826363
2-pyrazin-2-yl-1-pyridin-2-ylethanone
CID 3739313
3-oxo-3-pyridin-2-ylpropanal
CID 22486385
1-pyridin-2-ylbutane-1,3-dione
CID 12707221
4-methyl-1-pyridin-2-ylpentane-1,3-dione
CID 63319425
1-phenyl-5-pyridin-2-ylpentane-1,3,5-trione
CID 117060151
3-hydroxy-3-methyl-1-pyridin-2-ylbutan-1-one
CID 175849018
butane;ethane;1-pyridin-2-ylpropan-1-one
CID 144892300
2-(1-methylimidazol-2-yl)-1-pyridin-2-ylethanone
CID 112731558

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-oxo-2-pyridin-2-ylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-yl]-1-pyridin-2-ylethanone?
The IUPAC name of 2-[6-(2-oxo-2-pyridin-2-ylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-yl]-1-pyridin-2-ylethanone (CID 51059575) is 2-[6-(2-oxo-2-pyridin-2-ylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-yl]-1-pyridin-2-ylethanone.
What is the SMILES notation for 2-[6-(2-oxo-2-pyridin-2-ylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-yl]-1-pyridin-2-ylethanone?
The canonical SMILES for 2-[6-(2-oxo-2-pyridin-2-ylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-yl]-1-pyridin-2-ylethanone is O=C(Cc1n[nH]c(=S)nc1CC(=O)c1ccccn1)c1ccccn1.
What is the InChIKey of 2-[6-(2-oxo-2-pyridin-2-ylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-yl]-1-pyridin-2-ylethanone?
The InChIKey is RJYMAVALIOIJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2S/c23-15(11-5-1-3-7-18-11)9-13-14(21-22-17(25)20-13)10-16(24)12-6-2-4-8-19-12/h1-8H,9-10H2,(H,20,22,25).
What are the key properties of 2-[6-(2-oxo-2-pyridin-2-ylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-yl]-1-pyridin-2-ylethanone?
2-[6-(2-oxo-2-pyridin-2-ylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-yl]-1-pyridin-2-ylethanone has a molecular weight of 351.39 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-oxo-2-pyridin-2-ylethyl)-3-sulfanylidene-2H-1,2,4-triazin-5-yl]-1-pyridin-2-ylethanone is sourced from PubChem (CID 51059575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).