1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone

C20H21N5OS — CID 17444722

IUPAC1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2nnc3c(n2)[nH]c2ccccc23)c(C)n1C(C)C
InChIInChI=1S/C20H21N5OS/c1-11(2)25-12(3)9-15(13(25)4)17(26)10-27-20-22-19-18(23-24-20)14-7-5-6-8-16(14)21-19/h5-9,11H,10H2,1-4H3,(H,21,22,24)
InChIKeyKWVSACPTDHDUBV-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.48
Rot. Bonds5

About 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone

1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone (PubChem CID 17444722) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
PubChem CID17444722
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2nnc3c(n2)[nH]c2ccccc23)c(C)n1C(C)C
InChIInChI=1S/C20H21N5OS/c1-11(2)25-12(3)9-15(13(25)4)17(26)10-27-20-22-19-18(23-24-20)14-7-5-6-8-16(14)21-19/h5-9,11H,10H2,1-4H3,(H,21,22,24)
InChIKeyKWVSACPTDHDUBV-UHFFFAOYSA-N
XLogP4.48
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_656b(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone (CID 17444722) is 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone is Cc1cc(C(=O)CSc2nnc3c(n2)[nH]c2ccccc23)c(C)n1C(C)C.
What is the InChIKey of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The InChIKey is KWVSACPTDHDUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-11(2)25-12(3)9-15(13(25)4)17(26)10-27-20-22-19-18(23-24-20)14-7-5-6-8-16(14)21-19/h5-9,11H,10H2,1-4H3,(H,21,22,24).
What are the key properties of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone has a molecular weight of 379.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone is sourced from PubChem (CID 17444722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).