7,8-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one

C18H15N3O2S — CID 2622645

IUPAC7,8-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one
SMILESCc1ccc2c(CSc3nnc4ccccn34)cc(=O)oc2c1C
InChIInChI=1S/C18H15N3O2S/c1-11-6-7-14-13(9-16(22)23-17(14)12(11)2)10-24-18-20-19-15-5-3-4-8-21(15)18/h3-9H,10H2,1-2H3
InChIKeyVQBPHUSYGKTYTA-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.74
Rot. Bonds3

About 7,8-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one

7,8-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one (PubChem CID 2622645) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 7,8-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one.

Molecular Properties

Compound Name7,8-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one
PubChem CID2622645
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name7,8-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one
SMILESCc1ccc2c(CSc3nnc4ccccn34)cc(=O)oc2c1C
InChIInChI=1S/C18H15N3O2S/c1-11-6-7-14-13(9-16(22)23-17(14)12(11)2)10-24-18-20-19-15-5-3-4-8-21(15)18/h3-9H,10H2,1-2H3
InChIKeyVQBPHUSYGKTYTA-UHFFFAOYSA-N
XLogP3.74
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7,8-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[[4-(2-Propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 2472287
4-[[4-(4-Ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 4243094
3-(3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-2H-chromen-2-one
CID 6602870
4-[[4-(4-Ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 2411257
1-(([1,2,4]Triazolo[4,3-a]pyridin-3-ylthio)methyl)-3H-benzo[f]chromen-3-one
CID 2622592
3-(3-pyridin-3-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)chromen-2-one
CID 3241813
7-Methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one
CID 2462449
4-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 8902303
1-[[8-Chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 3321253
4-[[8-Chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 4326959
4-[[8-Chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 4543262
4-[[8-Chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 5014341

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one?
The IUPAC name of 7,8-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one (CID 2622645) is 7,8-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one.
What is the SMILES notation for 7,8-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one?
The canonical SMILES for 7,8-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one is Cc1ccc2c(CSc3nnc4ccccn34)cc(=O)oc2c1C.
What is the InChIKey of 7,8-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one?
The InChIKey is VQBPHUSYGKTYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-11-6-7-14-13(9-16(22)23-17(14)12(11)2)10-24-18-20-19-15-5-3-4-8-21(15)18/h3-9H,10H2,1-2H3.
What are the key properties of 7,8-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one?
7,8-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one has a molecular weight of 337.40 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one is sourced from PubChem (CID 2622645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).