1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzo[f]chromen-3-one

C20H13N3O2S — CID 2622592

IUPAC1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzo[f]chromen-3-one
SMILESO=c1cc(CSc2nnc3ccccn23)c2c(ccc3ccccc32)o1
InChIInChI=1S/C20H13N3O2S/c24-18-11-14(12-26-20-22-21-17-7-3-4-10-23(17)20)19-15-6-2-1-5-13(15)8-9-16(19)25-18/h1-11H,12H2
InChIKeyBJRKXWNSYJPBRP-UHFFFAOYSA-N
MW359.41 g/mol
LogP4.28
Rot. Bonds3

About 1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzo[f]chromen-3-one

1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzo[f]chromen-3-one (PubChem CID 2622592) has the molecular formula C20H13N3O2S and a molecular weight of 359.41 g/mol. Its IUPAC name is 1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzo[f]chromen-3-one
PubChem CID2622592
Molecular FormulaC20H13N3O2S
Molecular Weight359.41 g/mol
Exact Mass359.07
IUPAC Name1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzo[f]chromen-3-one
SMILESO=c1cc(CSc2nnc3ccccn23)c2c(ccc3ccccc32)o1
InChIInChI=1S/C20H13N3O2S/c24-18-11-14(12-26-20-22-21-17-7-3-4-10-23(17)20)19-15-6-2-1-5-13(15)8-9-16(19)25-18/h1-11H,12H2
InChIKeyBJRKXWNSYJPBRP-UHFFFAOYSA-N
XLogP4.28
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzo[f]chromen-3-one?
The IUPAC name of 1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzo[f]chromen-3-one (CID 2622592) is 1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzo[f]chromen-3-one.
What is the SMILES notation for 1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzo[f]chromen-3-one?
The canonical SMILES for 1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzo[f]chromen-3-one is O=c1cc(CSc2nnc3ccccn23)c2c(ccc3ccccc32)o1.
What is the InChIKey of 1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzo[f]chromen-3-one?
The InChIKey is BJRKXWNSYJPBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2S/c24-18-11-14(12-26-20-22-21-17-7-3-4-10-23(17)20)19-15-6-2-1-5-13(15)8-9-16(19)25-18/h1-11H,12H2.
What are the key properties of 1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzo[f]chromen-3-one?
1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzo[f]chromen-3-one has a molecular weight of 359.41 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzo[f]chromen-3-one is sourced from PubChem (CID 2622592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).