1-(1,3-benzodioxol-5-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C20H17N3O5S — CID 2998725

IUPAC1-(1,3-benzodioxol-5-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1C1COc2ccccc2O1
InChIInChI=1S/C20H17N3O5S/c1-23-19(18-9-25-14-4-2-3-5-16(14)28-18)21-22-20(23)29-10-13(24)12-6-7-15-17(8-12)27-11-26-15/h2-8,18H,9-11H2,1H3
InChIKeyMQNYGFDIBRAGIC-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.03
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(1,3-benzodioxol-5-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2998725) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2998725
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1C1COc2ccccc2O1
InChIInChI=1S/C20H17N3O5S/c1-23-19(18-9-25-14-4-2-3-5-16(14)28-18)21-22-20(23)29-10-13(24)12-6-7-15-17(8-12)27-11-26-15/h2-8,18H,9-11H2,1H3
InChIKeyMQNYGFDIBRAGIC-UHFFFAOYSA-N
XLogP3.03
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2998725) is 1-(1,3-benzodioxol-5-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cn1c(SCC(=O)c2ccc3c(c2)OCO3)nnc1C1COc2ccccc2O1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is MQNYGFDIBRAGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-23-19(18-9-25-14-4-2-3-5-16(14)28-18)21-22-20(23)29-10-13(24)12-6-7-15-17(8-12)27-11-26-15/h2-8,18H,9-11H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 411.44 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2998725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).