1-(2,2,4,6-tetramethylquinolin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C17H20N4OS — CID 702897

IUPAC1-(2,2,4,6-tetramethylquinolin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCC1=CC(C)(C)N(C(=O)CSc2ncn[nH]2)c2ccc(C)cc21
InChIInChI=1S/C17H20N4OS/c1-11-5-6-14-13(7-11)12(2)8-17(3,4)21(14)15(22)9-23-16-18-10-19-20-16/h5-8,10H,9H2,1-4H3,(H,18,19,20)
InChIKeyCBHIIVJDCRVCMJ-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.43
Rot. Bonds3

About 1-(2,2,4,6-tetramethylquinolin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-(2,2,4,6-tetramethylquinolin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 702897) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-(2,2,4,6-tetramethylquinolin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2,2,4,6-tetramethylquinolin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID702897
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name1-(2,2,4,6-tetramethylquinolin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESCC1=CC(C)(C)N(C(=O)CSc2ncn[nH]2)c2ccc(C)cc21
InChIInChI=1S/C17H20N4OS/c1-11-5-6-14-13(7-11)12(2)8-17(3,4)21(14)15(22)9-23-16-18-10-19-20-16/h5-8,10H,9H2,1-4H3,(H,18,19,20)
InChIKeyCBHIIVJDCRVCMJ-UHFFFAOYSA-N
XLogP3.43
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,4,6-tetramethylquinolin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(2,2,4,6-tetramethylquinolin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 702897) is 1-(2,2,4,6-tetramethylquinolin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2,2,4,6-tetramethylquinolin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2,2,4,6-tetramethylquinolin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is CC1=CC(C)(C)N(C(=O)CSc2ncn[nH]2)c2ccc(C)cc21.
What is the InChIKey of 1-(2,2,4,6-tetramethylquinolin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is CBHIIVJDCRVCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-11-5-6-14-13(7-11)12(2)8-17(3,4)21(14)15(22)9-23-16-18-10-19-20-16/h5-8,10H,9H2,1-4H3,(H,18,19,20).
What are the key properties of 1-(2,2,4,6-tetramethylquinolin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(2,2,4,6-tetramethylquinolin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 328.44 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,4,6-tetramethylquinolin-1-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 702897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).