2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone

C17H20N4OS — CID 698446

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone
SMILESCC1=CC(C)(C)N(C(=O)CSc2nncn2C)c2ccccc21
InChIInChI=1S/C17H20N4OS/c1-12-9-17(2,3)21(14-8-6-5-7-13(12)14)15(22)10-23-16-19-18-11-20(16)4/h5-9,11H,10H2,1-4H3
InChIKeyWRXCHSCIITVFRJ-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.14
Rot. Bonds3

About 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone (PubChem CID 698446) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone
PubChem CID698446
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone
SMILESCC1=CC(C)(C)N(C(=O)CSc2nncn2C)c2ccccc21
InChIInChI=1S/C17H20N4OS/c1-12-9-17(2,3)21(14-8-6-5-7-13(12)14)15(22)10-23-16-19-18-11-20(16)4/h5-9,11H,10H2,1-4H3
InChIKeyWRXCHSCIITVFRJ-UHFFFAOYSA-N
XLogP3.14
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone with MolForge

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Related Compounds

N-(4-Fluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 593552
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 859344
1-(2,3-dihydro-1H-indol-1-yl)-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]ethanone
CID 861216
N-methyl-N-phenyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2408253
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 4842920
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 16305823
N-(2-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 718726
N-(2-fluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 701400
2-(4-Amino-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-cyclohexyl-phenyl)-acetamide
CID 646068
1-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 652185
N-(4-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 684398
Cambridge id 6259403
CID 738845

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone (CID 698446) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone is CC1=CC(C)(C)N(C(=O)CSc2nncn2C)c2ccccc21.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone?
The InChIKey is WRXCHSCIITVFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-12-9-17(2,3)21(14-8-6-5-7-13(12)14)15(22)10-23-16-19-18-11-20(16)4/h5-9,11H,10H2,1-4H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone has a molecular weight of 328.44 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone is sourced from PubChem (CID 698446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).