1-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one

C12H14N4OS — CID 82523253

IUPAC1-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
SMILESCCn1c2c(cc(-c3nc(=S)[nH][nH]3)c1=O)CCC2
InChIInChI=1S/C12H14N4OS/c1-2-16-9-5-3-4-7(9)6-8(11(16)17)10-13-12(18)15-14-10/h6H,2-5H2,1H3,(H2,13,14,15,18)
InChIKeyAQLSNRATWCCFBG-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.80
Rot. Bonds2

About 1-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one

1-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one (PubChem CID 82523253) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 1-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one.

Molecular Properties

Compound Name1-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
PubChem CID82523253
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name1-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
SMILESCCn1c2c(cc(-c3nc(=S)[nH][nH]3)c1=O)CCC2
InChIInChI=1S/C12H14N4OS/c1-2-16-9-5-3-4-7(9)6-8(11(16)17)10-13-12(18)15-14-10/h6H,2-5H2,1H3,(H2,13,14,15,18)
InChIKeyAQLSNRATWCCFBG-UHFFFAOYSA-N
XLogP1.80
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one?
The IUPAC name of 1-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one (CID 82523253) is 1-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one.
What is the SMILES notation for 1-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one?
The canonical SMILES for 1-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one is CCn1c2c(cc(-c3nc(=S)[nH][nH]3)c1=O)CCC2.
What is the InChIKey of 1-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one?
The InChIKey is AQLSNRATWCCFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-2-16-9-5-3-4-7(9)6-8(11(16)17)10-13-12(18)15-14-10/h6H,2-5H2,1H3,(H2,13,14,15,18).
What are the key properties of 1-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one?
1-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one has a molecular weight of 262.34 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one is sourced from PubChem (CID 82523253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).