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

C17H13N3O2S — CID 2462449

IUPAC7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one
SMILESCc1ccc2c(CSc3nnc4ccccn34)cc(=O)oc2c1
InChIInChI=1S/C17H13N3O2S/c1-11-5-6-13-12(9-16(21)22-14(13)8-11)10-23-17-19-18-15-4-2-3-7-20(15)17/h2-9H,10H2,1H3
InChIKeyMRCKAPQUNFZFJT-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.44
Rot. Bonds3

About 7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one

7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one (PubChem CID 2462449) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one.

Molecular Properties

Compound Name7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one
PubChem CID2462449
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one
SMILESCc1ccc2c(CSc3nnc4ccccn34)cc(=O)oc2c1
InChIInChI=1S/C17H13N3O2S/c1-11-5-6-13-12(9-16(21)22-14(13)8-11)10-23-17-19-18-15-4-2-3-7-20(15)17/h2-9H,10H2,1H3
InChIKeyMRCKAPQUNFZFJT-UHFFFAOYSA-N
XLogP3.44
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one?
The IUPAC name of 7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one (CID 2462449) is 7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one.
What is the SMILES notation for 7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one?
The canonical SMILES for 7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one is Cc1ccc2c(CSc3nnc4ccccn34)cc(=O)oc2c1.
What is the InChIKey of 7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one?
The InChIKey is MRCKAPQUNFZFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c1-11-5-6-13-12(9-16(21)22-14(13)8-11)10-23-17-19-18-15-4-2-3-7-20(15)17/h2-9H,10H2,1H3.
What are the key properties of 7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one?
7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one has a molecular weight of 323.38 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one is sourced from PubChem (CID 2462449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).