4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one

C11H11N3O3S — CID 2747122

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one
SMILESCSc1n[nH]c(=O)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H11N3O3S/c1-18-11-13-12-10(15)14(11)7-2-3-8-9(6-7)17-5-4-16-8/h2-3,6H,4-5H2,1H3,(H,12,15)
InChIKeyDOFJCADFSYYMNZ-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.05
Rot. Bonds2

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 2747122) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one
PubChem CID2747122
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one
SMILESCSc1n[nH]c(=O)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H11N3O3S/c1-18-11-13-12-10(15)14(11)7-2-3-8-9(6-7)17-5-4-16-8/h2-3,6H,4-5H2,1H3,(H,12,15)
InChIKeyDOFJCADFSYYMNZ-UHFFFAOYSA-N
XLogP1.05
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one (CID 2747122) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one is CSc1n[nH]c(=O)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is DOFJCADFSYYMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-18-11-13-12-10(15)14(11)7-2-3-8-9(6-7)17-5-4-16-8/h2-3,6H,4-5H2,1H3,(H,12,15).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 265.29 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2747122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).