1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C20H20N4O3S — CID 162658441

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCN(C)c1ccc(-n2cnnc2SCC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H20N4O3S/c1-23(2)15-4-6-16(7-5-15)24-13-21-22-20(24)28-12-17(25)14-3-8-18-19(11-14)27-10-9-26-18/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeySICPRDUIVPMCDX-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.08
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 162658441) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID162658441
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCN(C)c1ccc(-n2cnnc2SCC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H20N4O3S/c1-23(2)15-4-6-16(7-5-15)24-13-21-22-20(24)28-12-17(25)14-3-8-18-19(11-14)27-10-9-26-18/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeySICPRDUIVPMCDX-UHFFFAOYSA-N
XLogP3.08
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 162658441) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is CN(C)c1ccc(-n2cnnc2SCC(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is SICPRDUIVPMCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-23(2)15-4-6-16(7-5-15)24-13-21-22-20(24)28-12-17(25)14-3-8-18-19(11-14)27-10-9-26-18/h3-8,11,13H,9-10,12H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 396.47 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-[4-(dimethylamino)phenyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 162658441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).