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

C14H15N3O3S — CID 162649497

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1cnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H15N3O3S/c1-2-17-9-15-16-14(17)21-8-11(18)10-3-4-12-13(7-10)20-6-5-19-12/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyFFLHLHLCEWDDME-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.04
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 162649497) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID162649497
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1cnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H15N3O3S/c1-2-17-9-15-16-14(17)21-8-11(18)10-3-4-12-13(7-10)20-6-5-19-12/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyFFLHLHLCEWDDME-UHFFFAOYSA-N
XLogP2.04
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 162649497) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-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-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCn1cnnc1SCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is FFLHLHLCEWDDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-2-17-9-15-16-14(17)21-8-11(18)10-3-4-12-13(7-10)20-6-5-19-12/h3-4,7,9H,2,5-6,8H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 305.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 162649497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).