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

C14H11N3O2S — CID 62733954

IUPAC3-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESc1csc(-c2nc(-c3cccc4c3OCCO4)n[nH]2)c1
InChIInChI=1S/C14H11N3O2S/c1-3-9(12-10(4-1)18-6-7-19-12)13-15-14(17-16-13)11-5-2-8-20-11/h1-5,8H,6-7H2,(H,15,16,17)
InChIKeyOCGQIEKPSPBREI-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.97
Rot. Bonds2

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

3-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 62733954) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID62733954
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESc1csc(-c2nc(-c3cccc4c3OCCO4)n[nH]2)c1
InChIInChI=1S/C14H11N3O2S/c1-3-9(12-10(4-1)18-6-7-19-12)13-15-14(17-16-13)11-5-2-8-20-11/h1-5,8H,6-7H2,(H,15,16,17)
InChIKeyOCGQIEKPSPBREI-UHFFFAOYSA-N
XLogP2.97
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-thiophen-2-yl-1H-1,2,4-triazole (CID 62733954) is 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-thiophen-2-yl-1H-1,2,4-triazole is c1csc(-c2nc(-c3cccc4c3OCCO4)n[nH]2)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is OCGQIEKPSPBREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-3-9(12-10(4-1)18-6-7-19-12)13-15-14(17-16-13)11-5-2-8-20-11/h1-5,8H,6-7H2,(H,15,16,17).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-thiophen-2-yl-1H-1,2,4-triazole?
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-thiophen-2-yl-1H-1,2,4-triazole has a molecular weight of 285.33 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 62733954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).