2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone

C18H22N4O3S2 — CID 7680243

IUPAC2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(C4CC4)n3C)ccc21
InChIInChI=1S/C18H22N4O3S2/c1-3-27(24,25)22-9-8-13-10-14(6-7-15(13)22)16(23)11-26-18-20-19-17(21(18)2)12-4-5-12/h6-7,10,12H,3-5,8-9,11H2,1-2H3
InChIKeyWCDLUIUAUYOPMJ-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.38
Rot. Bonds7

About 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone

2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone (PubChem CID 7680243) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone.

Molecular Properties

Compound Name2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone
PubChem CID7680243
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC Name2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone
SMILESCCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(C4CC4)n3C)ccc21
InChIInChI=1S/C18H22N4O3S2/c1-3-27(24,25)22-9-8-13-10-14(6-7-15(13)22)16(23)11-26-18-20-19-17(21(18)2)12-4-5-12/h6-7,10,12H,3-5,8-9,11H2,1-2H3
InChIKeyWCDLUIUAUYOPMJ-UHFFFAOYSA-N
XLogP2.38
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone with MolForge

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Related Compounds

1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 7680365
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone
CID 167864977
1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 7681130
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7545967
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 9378089
1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 7595084
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-iodophenyl)ethanone
CID 8724208
1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
CID 8586992
1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
CID 7561237
1-(3,4-dimethylphenyl)-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41048448
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 855130
1-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17412072

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone?
The IUPAC name of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone (CID 7680243) is 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone.
What is the SMILES notation for 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone?
The canonical SMILES for 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone is CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(C4CC4)n3C)ccc21.
What is the InChIKey of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone?
The InChIKey is WCDLUIUAUYOPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-3-27(24,25)22-9-8-13-10-14(6-7-15(13)22)16(23)11-26-18-20-19-17(21(18)2)12-4-5-12/h6-7,10,12H,3-5,8-9,11H2,1-2H3.
What are the key properties of 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone?
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone has a molecular weight of 406.53 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)ethanone is sourced from PubChem (CID 7680243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).