2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone

C20H19N5O3S — CID 26964253

IUPAC2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCc1ccccc1-n1cnnc1SCC(=O)N1CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H19N5O3S/c1-14-5-2-3-7-17(14)24-13-21-22-20(24)29-12-19(26)23-10-4-6-15-11-16(25(27)28)8-9-18(15)23/h2-3,5,7-9,11,13H,4,6,10,12H2,1H3
InChIKeyOIIUSXCZTXXCSJ-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.56
Rot. Bonds5

About 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 26964253) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID26964253
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCc1ccccc1-n1cnnc1SCC(=O)N1CCCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H19N5O3S/c1-14-5-2-3-7-17(14)24-13-21-22-20(24)29-12-19(26)23-10-4-6-15-11-16(25(27)28)8-9-18(15)23/h2-3,5,7-9,11,13H,4,6,10,12H2,1H3
InChIKeyOIIUSXCZTXXCSJ-UHFFFAOYSA-N
XLogP3.56
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7257775
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 40583383
2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37159464
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 27190839
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 84603821
N'-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-nitrobenzohydrazide
CID 41424822
2-(1H-benzimidazol-2-ylsulfanyl)-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 46644066
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 34226103
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17399314
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 27347855
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37326304
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 55450071

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 26964253) is 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone is Cc1ccccc1-n1cnnc1SCC(=O)N1CCCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is OIIUSXCZTXXCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-14-5-2-3-7-17(14)24-13-21-22-20(24)29-12-19(26)23-10-4-6-15-11-16(25(27)28)8-9-18(15)23/h2-3,5,7-9,11,13H,4,6,10,12H2,1H3.
What are the key properties of 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 409.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 26964253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).