2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-naphthalen-2-ylethanone

C23H17N3OS — CID 1280526

IUPAC2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-naphthalen-2-ylethanone
SMILESCc1cc2nnc(SCC(=O)c3ccc4ccccc4c3)n2c2ccccc12
InChIInChI=1S/C23H17N3OS/c1-15-12-22-24-25-23(26(22)20-9-5-4-8-19(15)20)28-14-21(27)18-11-10-16-6-2-3-7-17(16)13-18/h2-13H,14H2,1H3
InChIKeyWLOUEMIAJSTIRO-UHFFFAOYSA-N
MW383.48 g/mol
LogP5.32
Rot. Bonds4

About 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-naphthalen-2-ylethanone

2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-naphthalen-2-ylethanone (PubChem CID 1280526) has the molecular formula C23H17N3OS and a molecular weight of 383.48 g/mol. Its IUPAC name is 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-naphthalen-2-ylethanone.

Molecular Properties

Compound Name2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-naphthalen-2-ylethanone
PubChem CID1280526
Molecular FormulaC23H17N3OS
Molecular Weight383.48 g/mol
Exact Mass383.11
IUPAC Name2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-naphthalen-2-ylethanone
SMILESCc1cc2nnc(SCC(=O)c3ccc4ccccc4c3)n2c2ccccc12
InChIInChI=1S/C23H17N3OS/c1-15-12-22-24-25-23(26(22)20-9-5-4-8-19(15)20)28-14-21(27)18-11-10-16-6-2-3-7-17(16)13-18/h2-13H,14H2,1H3
InChIKeyWLOUEMIAJSTIRO-UHFFFAOYSA-N
XLogP5.32
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-naphthalen-2-ylethanone with MolForge

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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
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
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
2-methyl-7-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,6,8,9-tetrahydro-1H-pyrrolo[3,4-h][3]benzazepin-3-one
CID 44454434
(E)-1-[4-[[5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
CID 166626558
(E)-1-[4-[(5-methyl-2-prop-2-enylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
CID 166627954
(E)-1-[4-[[5-methyl-2-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
CID 166630544

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-naphthalen-2-ylethanone?
The IUPAC name of 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-naphthalen-2-ylethanone (CID 1280526) is 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-naphthalen-2-ylethanone.
What is the SMILES notation for 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-naphthalen-2-ylethanone?
The canonical SMILES for 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-naphthalen-2-ylethanone is Cc1cc2nnc(SCC(=O)c3ccc4ccccc4c3)n2c2ccccc12.
What is the InChIKey of 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-naphthalen-2-ylethanone?
The InChIKey is WLOUEMIAJSTIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3OS/c1-15-12-22-24-25-23(26(22)20-9-5-4-8-19(15)20)28-14-21(27)18-11-10-16-6-2-3-7-17(16)13-18/h2-13H,14H2,1H3.
What are the key properties of 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-naphthalen-2-ylethanone?
2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-naphthalen-2-ylethanone has a molecular weight of 383.48 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-naphthalen-2-ylethanone is sourced from PubChem (CID 1280526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).