1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C18H15N3O3S — CID 7556357

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15N3O3S/c22-14(13-6-7-15-16(10-13)24-9-8-23-15)11-25-18-19-17(20-21-18)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,19,20,21)
InChIKeyWYSHEJOUZCSJNI-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.22
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 7556357) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID7556357
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15N3O3S/c22-14(13-6-7-15-16(10-13)24-9-8-23-15)11-25-18-19-17(20-21-18)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,19,20,21)
InChIKeyWYSHEJOUZCSJNI-UHFFFAOYSA-N
XLogP3.22
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 7556357) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2ccccc2)n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is WYSHEJOUZCSJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c22-14(13-6-7-15-16(10-13)24-9-8-23-15)11-25-18-19-17(20-21-18)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,19,20,21).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 353.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 7556357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).