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

C21H22N4O2S — CID 2394421

IUPAC1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(C)c(OCc2nc(SCC(=O)N3CCc4ccccc43)n[nH]2)c1
InChIInChI=1S/C21H22N4O2S/c1-14-7-8-15(2)18(11-14)27-12-19-22-21(24-23-19)28-13-20(26)25-10-9-16-5-3-4-6-17(16)25/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,23,24)
InChIKeyPGKRLXKTPAGRGP-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.68
Rot. Bonds6

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

1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2394421) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2394421
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(C)c(OCc2nc(SCC(=O)N3CCc4ccccc43)n[nH]2)c1
InChIInChI=1S/C21H22N4O2S/c1-14-7-8-15(2)18(11-14)27-12-19-22-21(24-23-19)28-13-20(26)25-10-9-16-5-3-4-6-17(16)25/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,23,24)
InChIKeyPGKRLXKTPAGRGP-UHFFFAOYSA-N
XLogP3.68
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4542631
1-(2,3-dihydroindol-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 712214
1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6500203
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-7-methylpyrido[1,2-a][1,3,5]triazin-4-one
CID 7256705
1-(2,3-dihydroindol-1-yl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1071754
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-8-methylpyrido[1,2-a][1,3,5]triazin-4-one
CID 7259108
2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 8634809
(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 2483809
2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 8634972
2-(2-chlorophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 2382799
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 2672568
5-[(2-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 8634798

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2394421) is 1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccc(C)c(OCc2nc(SCC(=O)N3CCc4ccccc43)n[nH]2)c1.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is PGKRLXKTPAGRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14-7-8-15(2)18(11-14)27-12-19-22-21(24-23-19)28-13-20(26)25-10-9-16-5-3-4-6-17(16)25/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,23,24).
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 394.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[[5-[(2,5-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2394421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).