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

C24H21N3O3S — CID 2811833

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc3c(c2)OCCCO3)nnc1-c1ccc2ccccc2c1
InChIInChI=1S/C24H21N3O3S/c1-27-23(19-8-7-16-5-2-3-6-17(16)13-19)25-26-24(27)31-15-20(28)18-9-10-21-22(14-18)30-12-4-11-29-21/h2-3,5-10,13-14H,4,11-12,15H2,1H3
InChIKeyDWAGOLWOLTWSCB-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.77
Rot. Bonds5

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2811833) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2811833
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc3c(c2)OCCCO3)nnc1-c1ccc2ccccc2c1
InChIInChI=1S/C24H21N3O3S/c1-27-23(19-8-7-16-5-2-3-6-17(16)13-19)25-26-24(27)31-15-20(28)18-9-10-21-22(14-18)30-12-4-11-29-21/h2-3,5-10,13-14H,4,11-12,15H2,1H3
InChIKeyDWAGOLWOLTWSCB-UHFFFAOYSA-N
XLogP4.77
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 22587230
4-[2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzonitrile
CID 2811839
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17445915
2-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 53097487
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
CID 40680000
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 17392631
2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2811826
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 7363197
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7895401
1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 27249265
1-(4-methoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 865593
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 2090459

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2811833) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-5-naphthalen-2-yl-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-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1c(SCC(=O)c2ccc3c(c2)OCCCO3)nnc1-c1ccc2ccccc2c1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is DWAGOLWOLTWSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-27-23(19-8-7-16-5-2-3-6-17(16)13-19)25-26-24(27)31-15-20(28)18-9-10-21-22(14-18)30-12-4-11-29-21/h2-3,5-10,13-14H,4,11-12,15H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 431.52 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2811833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).