1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

C21H21N3O3S — CID 8884982

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCc1ccc(-c2nc(SCC(=O)c3ccc4c(c3)OCCCO4)n[nH]2)cc1
InChIInChI=1S/C21H21N3O3S/c1-2-14-4-6-15(7-5-14)20-22-21(24-23-20)28-13-17(25)16-8-9-18-19(12-16)27-11-3-10-26-18/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,23,24)
InChIKeyHXQOVEBJEKZDOF-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.17
Rot. Bonds6

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 8884982) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID8884982
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCc1ccc(-c2nc(SCC(=O)c3ccc4c(c3)OCCCO4)n[nH]2)cc1
InChIInChI=1S/C21H21N3O3S/c1-2-14-4-6-15(7-5-14)20-22-21(24-23-20)28-13-17(25)16-8-9-18-19(12-16)27-11-3-10-26-18/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,23,24)
InChIKeyHXQOVEBJEKZDOF-UHFFFAOYSA-N
XLogP4.17
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 8884982) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCc1ccc(-c2nc(SCC(=O)c3ccc4c(c3)OCCCO4)n[nH]2)cc1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is HXQOVEBJEKZDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-2-14-4-6-15(7-5-14)20-22-21(24-23-20)28-13-17(25)16-8-9-18-19(12-16)27-11-3-10-26-18/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,23,24).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 395.48 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 8884982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).