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

C20H19ClN4OS — CID 40583383

IUPAC2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCc1ccc(-n2cnnc2SCC(=O)N2CCCc3ccccc32)cc1Cl
InChIInChI=1S/C20H19ClN4OS/c1-14-8-9-16(11-17(14)21)25-13-22-23-20(25)27-12-19(26)24-10-4-6-15-5-2-3-7-18(15)24/h2-3,5,7-9,11,13H,4,6,10,12H2,1H3
InChIKeyPWQDRDYOIUQEHP-UHFFFAOYSA-N
MW398.92 g/mol
LogP4.30
Rot. Bonds4

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

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 40583383) has the molecular formula C20H19ClN4OS and a molecular weight of 398.92 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID40583383
Molecular FormulaC20H19ClN4OS
Molecular Weight398.92 g/mol
Exact Mass398.10
IUPAC Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCc1ccc(-n2cnnc2SCC(=O)N2CCCc3ccccc32)cc1Cl
InChIInChI=1S/C20H19ClN4OS/c1-14-8-9-16(11-17(14)21)25-13-22-23-20(25)27-12-19(26)24-10-4-6-15-5-2-3-7-18(15)24/h2-3,5,7-9,11,13H,4,6,10,12H2,1H3
InChIKeyPWQDRDYOIUQEHP-UHFFFAOYSA-N
XLogP4.30
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 24653118
1-(2,3-dihydroindol-1-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7257775
2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 34226103
2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 26964253
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]ethanone
CID 46479973
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone
CID 112835752
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 24662734
3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 135954253
N-(3-chloro-4-methylphenyl)-3-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]propanamide
CID 6495526
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 40583388
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]acetamide
CID 55525609
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 41426707

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 40583383) is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is Cc1ccc(-n2cnnc2SCC(=O)N2CCCc3ccccc32)cc1Cl.
What is the InChIKey of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is PWQDRDYOIUQEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS/c1-14-8-9-16(11-17(14)21)25-13-22-23-20(25)27-12-19(26)24-10-4-6-15-5-2-3-7-18(15)24/h2-3,5,7-9,11,13H,4,6,10,12H2,1H3.
What are the key properties of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 398.92 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 40583383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).