3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-ethyl-5-thiophen-2-yl-1,2,4-triazole

C17H17N3O2S2 — CID 4784745

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCCn1c(SCC2COc3ccccc3O2)nnc1-c1cccs1
InChIInChI=1S/C17H17N3O2S2/c1-2-20-16(15-8-5-9-23-15)18-19-17(20)24-11-12-10-21-13-6-3-4-7-14(13)22-12/h3-9,12H,2,10-11H2,1H3
InChIKeyZCLITZBBSUYRFZ-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.96
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-ethyl-5-thiophen-2-yl-1,2,4-triazole

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-ethyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 4784745) has the molecular formula C17H17N3O2S2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-ethyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID4784745
Molecular FormulaC17H17N3O2S2
Molecular Weight359.48 g/mol
Exact Mass359.08
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCCn1c(SCC2COc3ccccc3O2)nnc1-c1cccs1
InChIInChI=1S/C17H17N3O2S2/c1-2-20-16(15-8-5-9-23-15)18-19-17(20)24-11-12-10-21-13-6-3-4-7-14(13)22-12/h3-9,12H,2,10-11H2,1H3
InChIKeyZCLITZBBSUYRFZ-UHFFFAOYSA-N
XLogP3.96
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-ethyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-ethyl-5-thiophen-2-yl-1,2,4-triazole (CID 4784745) is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-ethyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-ethyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-ethyl-5-thiophen-2-yl-1,2,4-triazole is CCn1c(SCC2COc3ccccc3O2)nnc1-c1cccs1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-ethyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is ZCLITZBBSUYRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S2/c1-2-20-16(15-8-5-9-23-15)18-19-17(20)24-11-12-10-21-13-6-3-4-7-14(13)22-12/h3-9,12H,2,10-11H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-ethyl-5-thiophen-2-yl-1,2,4-triazole?
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-ethyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 359.48 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-ethyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 4784745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).