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

C19H18N4O3S — CID 2821713

IUPAC2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCn1c(SCC(=O)Nc2ccccc2)nnc1C1COc2ccccc2O1
InChIInChI=1S/C19H18N4O3S/c1-23-18(16-11-25-14-9-5-6-10-15(14)26-16)21-22-19(23)27-12-17(24)20-13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3,(H,20,24)
InChIKeyAJEOQWCPYVPAGY-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.06
Rot. Bonds5

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

2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 2821713) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID2821713
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCn1c(SCC(=O)Nc2ccccc2)nnc1C1COc2ccccc2O1
InChIInChI=1S/C19H18N4O3S/c1-23-18(16-11-25-14-9-5-6-10-15(14)26-16)21-22-19(23)27-12-17(24)20-13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3,(H,20,24)
InChIKeyAJEOQWCPYVPAGY-UHFFFAOYSA-N
XLogP3.06
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 2821713) is 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is Cn1c(SCC(=O)Nc2ccccc2)nnc1C1COc2ccccc2O1.
What is the InChIKey of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is AJEOQWCPYVPAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-23-18(16-11-25-14-9-5-6-10-15(14)26-16)21-22-19(23)27-12-17(24)20-13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3,(H,20,24).
What are the key properties of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 382.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 2821713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).