1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C27H26N4OS — CID 34014824

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1ccccc1C
InChIInChI=1S/C27H26N4OS/c1-3-30-26(22-13-7-4-10-19(22)2)28-29-27(30)33-18-25(32)31-23-14-8-5-11-20(23)16-17-21-12-6-9-15-24(21)31/h4-15H,3,16-18H2,1-2H3
InChIKeyGWNYSBAFPXFMDG-UHFFFAOYSA-N
MW454.60 g/mol
LogP5.83
Rot. Bonds5

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 34014824) has the molecular formula C27H26N4OS and a molecular weight of 454.60 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID34014824
Molecular FormulaC27H26N4OS
Molecular Weight454.60 g/mol
Exact Mass454.18
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1ccccc1C
InChIInChI=1S/C27H26N4OS/c1-3-30-26(22-13-7-4-10-19(22)2)28-29-27(30)33-18-25(32)31-23-14-8-5-11-20(23)16-17-21-12-6-9-15-24(21)31/h4-15H,3,16-18H2,1-2H3
InChIKeyGWNYSBAFPXFMDG-UHFFFAOYSA-N
XLogP5.83
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

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CID 24667052
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
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1-(2,3-dihydro-1-benzofuran-5-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30835308
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1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 134049765
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 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) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCn1c(SCC(=O)N2c3ccccc3CCc3ccccc32)nnc1-c1ccccc1C.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is GWNYSBAFPXFMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4OS/c1-3-30-26(22-13-7-4-10-19(22)2)28-29-27(30)33-18-25(32)31-23-14-8-5-11-20(23)16-17-21-12-6-9-15-24(21)31/h4-15H,3,16-18H2,1-2H3.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 454.60 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 34014824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).