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

C24H20N4OS — CID 1286485

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C24H20N4OS/c29-22(16-30-24-25-23(26-27-24)19-10-2-1-3-11-19)28-20-12-6-4-8-17(20)14-15-18-9-5-7-13-21(18)28/h1-13H,14-16H2,(H,25,26,27)
InChIKeyWRLWKWKFMYMKPP-UHFFFAOYSA-N
MW412.52 g/mol
LogP5.03
Rot. Bonds4

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

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 1286485) has the molecular formula C24H20N4OS and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID1286485
Molecular FormulaC24H20N4OS
Molecular Weight412.52 g/mol
Exact Mass412.14
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C24H20N4OS/c29-22(16-30-24-25-23(26-27-24)19-10-2-1-3-11-19)28-20-12-6-4-8-17(20)14-15-18-9-5-7-13-21(18)28/h1-13H,14-16H2,(H,25,26,27)
InChIKeyWRLWKWKFMYMKPP-UHFFFAOYSA-N
XLogP5.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 1286485) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2ccccc2)n1)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is WRLWKWKFMYMKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4OS/c29-22(16-30-24-25-23(26-27-24)19-10-2-1-3-11-19)28-20-12-6-4-8-17(20)14-15-18-9-5-7-13-21(18)28/h1-13H,14-16H2,(H,25,26,27).
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 412.52 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 1286485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).