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

C17H14N4O3S — CID 162655500

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nncn1-c1cccnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14N4O3S/c22-14(12-3-4-15-16(8-12)24-7-6-23-15)10-25-17-20-19-11-21(17)13-2-1-5-18-9-13/h1-5,8-9,11H,6-7,10H2
InChIKeyRHBMWQKMWSXIOG-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.41
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 162655500) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID162655500
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nncn1-c1cccnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H14N4O3S/c22-14(12-3-4-15-16(8-12)24-7-6-23-15)10-25-17-20-19-11-21(17)13-2-1-5-18-9-13/h1-5,8-9,11H,6-7,10H2
InChIKeyRHBMWQKMWSXIOG-UHFFFAOYSA-N
XLogP2.41
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 162655500) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nncn1-c1cccnc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is RHBMWQKMWSXIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c22-14(12-3-4-15-16(8-12)24-7-6-23-15)10-25-17-20-19-11-21(17)13-2-1-5-18-9-13/h1-5,8-9,11H,6-7,10H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 354.39 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 162655500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).