1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone

C20H18N4OS — CID 1194328

IUPAC1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2nnc3ccccn23)c(C)n1-c1ccccc1
InChIInChI=1S/C20H18N4OS/c1-14-12-17(15(2)24(14)16-8-4-3-5-9-16)18(25)13-26-20-22-21-19-10-6-7-11-23(19)20/h3-12H,13H2,1-2H3
InChIKeyFVBQRHQFLCPEGJ-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.11
Rot. Bonds5

About 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone

1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone (PubChem CID 1194328) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
PubChem CID1194328
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2nnc3ccccn23)c(C)n1-c1ccccc1
InChIInChI=1S/C20H18N4OS/c1-14-12-17(15(2)24(14)16-8-4-3-5-9-16)18(25)13-26-20-22-21-19-10-6-7-11-23(19)20/h3-12H,13H2,1-2H3
InChIKeyFVBQRHQFLCPEGJ-UHFFFAOYSA-N
XLogP4.11
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone (CID 1194328) is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone is Cc1cc(C(=O)CSc2nnc3ccccn23)c(C)n1-c1ccccc1.
What is the InChIKey of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The InChIKey is FVBQRHQFLCPEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-14-12-17(15(2)24(14)16-8-4-3-5-9-16)18(25)13-26-20-22-21-19-10-6-7-11-23(19)20/h3-12H,13H2,1-2H3.
What are the key properties of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone has a molecular weight of 362.46 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone is sourced from PubChem (CID 1194328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).