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

C28H28N4OS — CID 3181020

IUPAC2-[[5-benzyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCC1Cc2ccccc2N1C(=O)CSc1nnc(Cc2ccccc2)n1CCc1ccccc1
InChIInChI=1S/C28H28N4OS/c1-21-18-24-14-8-9-15-25(24)32(21)27(33)20-34-28-30-29-26(19-23-12-6-3-7-13-23)31(28)17-16-22-10-4-2-5-11-22/h2-15,21H,16-20H2,1H3
InChIKeyMGNTVEABSUKMGM-UHFFFAOYSA-N
MW468.63 g/mol
LogP5.18
Rot. Bonds8

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

2-[[5-benzyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (PubChem CID 3181020) has the molecular formula C28H28N4OS and a molecular weight of 468.63 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-benzyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
PubChem CID3181020
Molecular FormulaC28H28N4OS
Molecular Weight468.63 g/mol
Exact Mass468.20
IUPAC Name2-[[5-benzyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
SMILESCC1Cc2ccccc2N1C(=O)CSc1nnc(Cc2ccccc2)n1CCc1ccccc1
InChIInChI=1S/C28H28N4OS/c1-21-18-24-14-8-9-15-25(24)32(21)27(33)20-34-28-30-29-26(19-23-12-6-3-7-13-23)31(28)17-16-22-10-4-2-5-11-22/h2-15,21H,16-20H2,1H3
InChIKeyMGNTVEABSUKMGM-UHFFFAOYSA-N
XLogP5.18
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-Diethyl-4-{4-ethyl-5-[2-(2-methyl-2,3-dihydro-indol-1-yl)-2-oxo-ethylsulfanyl]-4H-[1,2,4]triazol-3-yl}-benzenesulfonamide
CID 3184597
2-{[5-benzyl-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
CID 2194313
2-[(4,5-diethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-indol-1-yl)ethanone
CID 6457634
1-(2,3-Dihydro-indol-1-yl)-2-(5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 941675
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{4-ethyl-5-[(4-fluoro-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 646104
N-(4-Dimethylamino-phenyl)-2-[4-ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 646965
N-(2,3-Dimethyl-phenyl)-2-[4-ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 649024
2-[4-Ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 652620
2-[4-Ethyl-5-(pyrimidin-2-ylsulfanylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 656065
1-({[4-ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)indoline
CID 1292683
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 2394755

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[[5-benzyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone (CID 3181020) is 2-[[5-benzyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[[5-benzyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[[5-benzyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is CC1Cc2ccccc2N1C(=O)CSc1nnc(Cc2ccccc2)n1CCc1ccccc1.
What is the InChIKey of 2-[[5-benzyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is MGNTVEABSUKMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4OS/c1-21-18-24-14-8-9-15-25(24)32(21)27(33)20-34-28-30-29-26(19-23-12-6-3-7-13-23)31(28)17-16-22-10-4-2-5-11-22/h2-15,21H,16-20H2,1H3.
What are the key properties of 2-[[5-benzyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone?
2-[[5-benzyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 468.63 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 3181020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).