2-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

C26H22BrN3O4S — CID 978833

IUPAC2-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESCCOc1ccc(-n2c(SCC(=O)c3ccc4c(c3)OCCO4)nnc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H22BrN3O4S/c1-2-32-21-10-8-20(9-11-21)30-25(17-3-6-19(27)7-4-17)28-29-26(30)35-16-22(31)18-5-12-23-24(15-18)34-14-13-33-23/h3-12,15H,2,13-14,16H2,1H3
InChIKeyWWWNBPLSEHKOGP-UHFFFAOYSA-N
MW552.45 g/mol
LogP5.84
Rot. Bonds8

About 2-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

2-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 978833) has the molecular formula C26H22BrN3O4S and a molecular weight of 552.45 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID978833
Molecular FormulaC26H22BrN3O4S
Molecular Weight552.45 g/mol
Exact Mass551.05
IUPAC Name2-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESCCOc1ccc(-n2c(SCC(=O)c3ccc4c(c3)OCCO4)nnc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H22BrN3O4S/c1-2-32-21-10-8-20(9-11-21)30-25(17-3-6-19(27)7-4-17)28-29-26(30)35-16-22(31)18-5-12-23-24(15-18)34-14-13-33-23/h3-12,15H,2,13-14,16H2,1H3
InChIKeyWWWNBPLSEHKOGP-UHFFFAOYSA-N
XLogP5.84
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.45
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 978833) is 2-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is CCOc1ccc(-n2c(SCC(=O)c3ccc4c(c3)OCCO4)nnc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is WWWNBPLSEHKOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN3O4S/c1-2-32-21-10-8-20(9-11-21)30-25(17-3-6-19(27)7-4-17)28-29-26(30)35-16-22(31)18-5-12-23-24(15-18)34-14-13-33-23/h3-12,15H,2,13-14,16H2,1H3.
What are the key properties of 2-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
2-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 552.45 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 978833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).