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

C25H21ClN4OS — CID 24653118

IUPAC2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
SMILESCc1ccc(-n2cnnc2SCC(=O)N2c3ccccc3CCc3ccccc32)cc1Cl
InChIInChI=1S/C25H21ClN4OS/c1-17-10-13-20(14-21(17)26)29-16-27-28-25(29)32-15-24(31)30-22-8-4-2-6-18(22)11-12-19-7-3-5-9-23(19)30/h2-10,13-14,16H,11-12,15H2,1H3
InChIKeyBZOVRXDFKNOHGS-UHFFFAOYSA-N
MW460.99 g/mol
LogP5.78
Rot. Bonds4

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

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone (PubChem CID 24653118) has the molecular formula C25H21ClN4OS and a molecular weight of 460.99 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
PubChem CID24653118
Molecular FormulaC25H21ClN4OS
Molecular Weight460.99 g/mol
Exact Mass460.11
IUPAC Name2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
SMILESCc1ccc(-n2cnnc2SCC(=O)N2c3ccccc3CCc3ccccc32)cc1Cl
InChIInChI=1S/C25H21ClN4OS/c1-17-10-13-20(14-21(17)26)29-16-27-28-25(29)32-15-24(31)30-22-8-4-2-6-18(22)11-12-19-7-3-5-9-23(19)30/h2-10,13-14,16H,11-12,15H2,1H3
InChIKeyBZOVRXDFKNOHGS-UHFFFAOYSA-N
XLogP5.78
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.99
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 40583383
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-phenylsulfanylethyl)piperazin-1-yl]ethanone
CID 46479973
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 24662734
1-(2,3-dihydroindol-1-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7257775
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(7-methyl-2,3-dihydroindol-1-yl)ethanone
CID 112835752
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 40583406
4-chloro-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 18284797
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 60515208
5-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 134039951
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55371359
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-hydroxypropyl)acetamide
CID 78854393
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 40583388

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone (CID 24653118) is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone.
What is the SMILES notation for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The canonical SMILES for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone is Cc1ccc(-n2cnnc2SCC(=O)N2c3ccccc3CCc3ccccc32)cc1Cl.
What is the InChIKey of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
The InChIKey is BZOVRXDFKNOHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4OS/c1-17-10-13-20(14-21(17)26)29-16-27-28-25(29)32-15-24(31)30-22-8-4-2-6-18(22)11-12-19-7-3-5-9-23(19)30/h2-10,13-14,16H,11-12,15H2,1H3.
What are the key properties of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone?
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone has a molecular weight of 460.99 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone is sourced from PubChem (CID 24653118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).