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

C26H24N4OS — CID 1150461

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cccc(-c2nnc(SCC(=O)N3c4ccccc4CCc4ccccc43)n2C)c1
InChIInChI=1S/C26H24N4OS/c1-18-8-7-11-21(16-18)25-27-28-26(29(25)2)32-17-24(31)30-22-12-5-3-9-19(22)14-15-20-10-4-6-13-23(20)30/h3-13,16H,14-15,17H2,1-2H3
InChIKeyJFKQGWHRNPNFFS-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.35
Rot. Bonds4

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

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1150461) has the molecular formula C26H24N4OS and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1150461
Molecular FormulaC26H24N4OS
Molecular Weight440.57 g/mol
Exact Mass440.17
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cccc(-c2nnc(SCC(=O)N3c4ccccc4CCc4ccccc43)n2C)c1
InChIInChI=1S/C26H24N4OS/c1-18-8-7-11-21(16-18)25-27-28-26(29(25)2)32-17-24(31)30-22-12-5-3-9-19(22)14-15-20-10-4-6-13-23(20)30/h3-13,16H,14-15,17H2,1-2H3
InChIKeyJFKQGWHRNPNFFS-UHFFFAOYSA-N
XLogP5.35
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-(5-Cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2,6-diethyl-phenyl)-acetamide
CID 855732
2-[(4,5-diethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydro-1H-indol-1-yl)ethanone
CID 6457634
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
2-[4-Ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 652620
N-[4-(dimethylamino)phenyl]-2-{[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665133
4-(4-Methyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-1H-quinolin-2-one
CID 645251
N-(2-Ethyl-6-methyl-phenyl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 648314
2-(5-Benzotriazol-1-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(10,11-dihydro-dibenzo[b,f]azepin-5-yl)-ethanone
CID 649404
N-(2,6-Dimethyl-phenyl)-2-[4-phenyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 651397
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)thio]ethanone
CID 651431
N-(2,6-Dimethyl-phenyl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 651975
1-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 652185

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1150461) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-methyl-5-(3-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-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1cccc(-c2nnc(SCC(=O)N3c4ccccc4CCc4ccccc43)n2C)c1.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is JFKQGWHRNPNFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4OS/c1-18-8-7-11-21(16-18)25-27-28-26(29(25)2)32-17-24(31)30-22-12-5-3-9-19(22)14-15-20-10-4-6-13-23(20)30/h3-13,16H,14-15,17H2,1-2H3.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 440.57 g/mol, XLogP of 5.35, 4 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-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1150461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).