4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C19H15N3O2S — CID 2633264

IUPAC4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESO=c1cc(CSc2nnc3ccccn23)c2cc3c(cc2o1)CCC3
InChIInChI=1S/C19H15N3O2S/c23-18-10-14(11-25-19-21-20-17-6-1-2-7-22(17)19)15-8-12-4-3-5-13(12)9-16(15)24-18/h1-2,6-10H,3-5,11H2
InChIKeyQDNHYEDGBYDFTB-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.62
Rot. Bonds3

About 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 2633264) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID2633264
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESO=c1cc(CSc2nnc3ccccn23)c2cc3c(cc2o1)CCC3
InChIInChI=1S/C19H15N3O2S/c23-18-10-14(11-25-19-21-20-17-6-1-2-7-22(17)19)15-8-12-4-3-5-13(12)9-16(15)24-18/h1-2,6-10H,3-5,11H2
InChIKeyQDNHYEDGBYDFTB-UHFFFAOYSA-N
XLogP3.62
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 2633264) is 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is O=c1cc(CSc2nnc3ccccn23)c2cc3c(cc2o1)CCC3.
What is the InChIKey of 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is QDNHYEDGBYDFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c23-18-10-14(11-25-19-21-20-17-6-1-2-7-22(17)19)15-8-12-4-3-5-13(12)9-16(15)24-18/h1-2,6-10H,3-5,11H2.
What are the key properties of 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 349.42 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 2633264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).