1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C20H19FN4OS — CID 6500629

IUPAC1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cccc(F)c1
InChIInChI=1S/C20H19FN4OS/c1-2-24-19(15-7-5-8-16(21)12-15)22-23-20(24)27-13-18(26)25-11-10-14-6-3-4-9-17(14)25/h3-9,12H,2,10-11,13H2,1H3
InChIKeyXOJZRFMDSBUQOA-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.79
Rot. Bonds5

About 1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 6500629) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID6500629
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cccc(F)c1
InChIInChI=1S/C20H19FN4OS/c1-2-24-19(15-7-5-8-16(21)12-15)22-23-20(24)27-13-18(26)25-11-10-14-6-3-4-9-17(14)25/h3-9,12H,2,10-11,13H2,1H3
InChIKeyXOJZRFMDSBUQOA-UHFFFAOYSA-N
XLogP3.79
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone
CID 112835828
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 36674948
1-(5-tert-butyl-2,3-dihydroindol-1-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 90366837
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 647651
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 6495166
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
CID 12006015
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 78763321
1-(2,3-dihydroindol-1-yl)-2-[[4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7649009
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 2489380
4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 71904968
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 4819036
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 34014824

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 6500629) is 1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cccc(F)c1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is XOJZRFMDSBUQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-2-24-19(15-7-5-8-16(21)12-15)22-23-20(24)27-13-18(26)25-11-10-14-6-3-4-9-17(14)25/h3-9,12H,2,10-11,13H2,1H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 382.46 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 6500629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).