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

C15H13N3O2S2 — CID 4879227

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESc1csc(-c2nc(SCC3COc4ccccc4O3)n[nH]2)c1
InChIInChI=1S/C15H13N3O2S2/c1-2-5-12-11(4-1)19-8-10(20-12)9-22-15-16-14(17-18-15)13-6-3-7-21-13/h1-7,10H,8-9H2,(H,16,17,18)
InChIKeyCXIGKPBXLWIJGC-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.47
Rot. Bonds4

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

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 4879227) has the molecular formula C15H13N3O2S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID4879227
Molecular FormulaC15H13N3O2S2
Molecular Weight331.42 g/mol
Exact Mass331.04
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESc1csc(-c2nc(SCC3COc4ccccc4O3)n[nH]2)c1
InChIInChI=1S/C15H13N3O2S2/c1-2-5-12-11(4-1)19-8-10(20-12)9-22-15-16-14(17-18-15)13-6-3-7-21-13/h1-7,10H,8-9H2,(H,16,17,18)
InChIKeyCXIGKPBXLWIJGC-UHFFFAOYSA-N
XLogP3.47
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-thiophen-2-yl-1H-1,2,4-triazole (CID 4879227) is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-thiophen-2-yl-1H-1,2,4-triazole is c1csc(-c2nc(SCC3COc4ccccc4O3)n[nH]2)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is CXIGKPBXLWIJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S2/c1-2-5-12-11(4-1)19-8-10(20-12)9-22-15-16-14(17-18-15)13-6-3-7-21-13/h1-7,10H,8-9H2,(H,16,17,18).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-thiophen-2-yl-1H-1,2,4-triazole?
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-thiophen-2-yl-1H-1,2,4-triazole has a molecular weight of 331.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-5-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 4879227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).