1-(3,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone

C20H17N3OS — CID 972512

IUPAC1-(3,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc3ccc4ccccc4n23)cc1C
InChIInChI=1S/C20H17N3OS/c1-13-7-8-16(11-14(13)2)18(24)12-25-20-22-21-19-10-9-15-5-3-4-6-17(15)23(19)20/h3-11H,12H2,1-2H3
InChIKeyGGZULIRTOYNLHP-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.47
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone

1-(3,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone (PubChem CID 972512) has the molecular formula C20H17N3OS and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone
PubChem CID972512
Molecular FormulaC20H17N3OS
Molecular Weight347.44 g/mol
Exact Mass347.11
IUPAC Name1-(3,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc3ccc4ccccc4n23)cc1C
InChIInChI=1S/C20H17N3OS/c1-13-7-8-16(11-14(13)2)18(24)12-25-20-22-21-19-10-9-15-5-3-4-6-17(15)23(19)20/h3-11H,12H2,1-2H3
InChIKeyGGZULIRTOYNLHP-UHFFFAOYSA-N
XLogP4.47
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-Methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetone
CID 829542
1-(2,4-Dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)ethanone
CID 2081257
1-(4-Chlorophenyl)-2-[(2-methyl[1,2,4]triazolo[1,5-c]quinazolin-5-yl)thio]ethanone
CID 4291016
7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one
CID 11606456
7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one
CID 11620847
1-Thiophen-2-yl-2-(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-ethanone
CID 1153357
1-Thiophen-2-yl-2-(4,8,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-ethanone
CID 1153539
1-Thiophen-2-yl-2-(4,6,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-ethanone
CID 1173198
2-[(5-Ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]-1-phenylethanone
CID 2894525
Methyl 2-(5,7,9-trimethyl-10-hydro-1,2,4-triazolo[4,3-a]quinolinylthio)propano ate
CID 16014923
7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-yl]-2-propan-2-yl-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one
CID 44454339
2-methyl-7-[4-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]butyl]-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one
CID 44454400

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone (CID 972512) is 1-(3,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone is Cc1ccc(C(=O)CSc2nnc3ccc4ccccc4n23)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone?
The InChIKey is GGZULIRTOYNLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS/c1-13-7-8-16(11-14(13)2)18(24)12-25-20-22-21-19-10-9-15-5-3-4-6-17(15)23(19)20/h3-11H,12H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone?
1-(3,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone has a molecular weight of 347.44 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone is sourced from PubChem (CID 972512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).