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

C17H15N3O3S — CID 25196267

IUPAC3-benzylsulfanyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2ccccc2)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15N3O3S/c21-16-18-19-17(24-11-12-4-2-1-3-5-12)20(16)13-6-7-14-15(10-13)23-9-8-22-14/h1-7,10H,8-9,11H2,(H,18,21)
InChIKeyOBMSLHGPQUTYFU-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.62
Rot. Bonds4

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

3-benzylsulfanyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one (PubChem CID 25196267) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one
PubChem CID25196267
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name3-benzylsulfanyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(SCc2ccccc2)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15N3O3S/c21-16-18-19-17(24-11-12-4-2-1-3-5-12)20(16)13-6-7-14-15(10-13)23-9-8-22-14/h1-7,10H,8-9,11H2,(H,18,21)
InChIKeyOBMSLHGPQUTYFU-UHFFFAOYSA-N
XLogP2.62
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-benzylsulfanyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one (CID 25196267) is 3-benzylsulfanyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-benzylsulfanyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-benzylsulfanyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(SCc2ccccc2)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-benzylsulfanyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is OBMSLHGPQUTYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c21-16-18-19-17(24-11-12-4-2-1-3-5-12)20(16)13-6-7-14-15(10-13)23-9-8-22-14/h1-7,10H,8-9,11H2,(H,18,21).
What are the key properties of 3-benzylsulfanyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one?
3-benzylsulfanyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 341.39 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 25196267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).