2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C18H16N4O4S — CID 2813960

IUPAC2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1n[nH]c(=O)n1-c1ccc2c(c1)OCCO2)Nc1ccccc1
InChIInChI=1S/C18H16N4O4S/c23-16(19-12-4-2-1-3-5-12)11-27-18-21-20-17(24)22(18)13-6-7-14-15(10-13)26-9-8-25-14/h1-7,10H,8-9,11H2,(H,19,23)(H,20,24)
InChIKeyZODUJGLYHYPUEG-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.06
Rot. Bonds5

About 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 2813960) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID2813960
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1n[nH]c(=O)n1-c1ccc2c(c1)OCCO2)Nc1ccccc1
InChIInChI=1S/C18H16N4O4S/c23-16(19-12-4-2-1-3-5-12)11-27-18-21-20-17(24)22(18)13-6-7-14-15(10-13)26-9-8-25-14/h1-7,10H,8-9,11H2,(H,19,23)(H,20,24)
InChIKeyZODUJGLYHYPUEG-UHFFFAOYSA-N
XLogP2.06
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 2813960) is 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is O=C(CSc1n[nH]c(=O)n1-c1ccc2c(c1)OCCO2)Nc1ccccc1.
What is the InChIKey of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is ZODUJGLYHYPUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c23-16(19-12-4-2-1-3-5-12)11-27-18-21-20-17(24)22(18)13-6-7-14-15(10-13)26-9-8-25-14/h1-7,10H,8-9,11H2,(H,19,23)(H,20,24).
What are the key properties of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 384.42 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 2813960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).