1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]ethanone

C13H12Cl2N4O2S — CID 42688050

IUPAC1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]ethanone
SMILESCC(=O)N1CCSc2nnc(COc3cc(Cl)ccc3Cl)n21
InChIInChI=1S/C13H12Cl2N4O2S/c1-8(20)18-4-5-22-13-17-16-12(19(13)18)7-21-11-6-9(14)2-3-10(11)15/h2-3,6H,4-5,7H2,1H3
InChIKeyYAICSXWKFIBAKD-UHFFFAOYSA-N
MW359.24 g/mol
LogP2.75
Rot. Bonds3

About 1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]ethanone

1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]ethanone (PubChem CID 42688050) has the molecular formula C13H12Cl2N4O2S and a molecular weight of 359.24 g/mol. Its IUPAC name is 1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]ethanone
PubChem CID42688050
Molecular FormulaC13H12Cl2N4O2S
Molecular Weight359.24 g/mol
Exact Mass358.01
IUPAC Name1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]ethanone
SMILESCC(=O)N1CCSc2nnc(COc3cc(Cl)ccc3Cl)n21
InChIInChI=1S/C13H12Cl2N4O2S/c1-8(20)18-4-5-22-13-17-16-12(19(13)18)7-21-11-6-9(14)2-3-10(11)15/h2-3,6H,4-5,7H2,1H3
InChIKeyYAICSXWKFIBAKD-UHFFFAOYSA-N
XLogP2.75
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]ethanone?
The IUPAC name of 1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]ethanone (CID 42688050) is 1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]ethanone.
What is the SMILES notation for 1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]ethanone?
The canonical SMILES for 1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]ethanone is CC(=O)N1CCSc2nnc(COc3cc(Cl)ccc3Cl)n21.
What is the InChIKey of 1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]ethanone?
The InChIKey is YAICSXWKFIBAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4O2S/c1-8(20)18-4-5-22-13-17-16-12(19(13)18)7-21-11-6-9(14)2-3-10(11)15/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]ethanone?
1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]ethanone has a molecular weight of 359.24 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]ethanone is sourced from PubChem (CID 42688050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).