3-(phenoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one

C19H15F3N4O2S — CID 42687757

IUPAC3-(phenoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one
SMILESO=C1CSc2nnc(COc3ccccc3)n2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N4O2S/c20-19(21,22)14-6-4-5-13(9-14)10-25-17(27)12-29-18-24-23-16(26(18)25)11-28-15-7-2-1-3-8-15/h1-9H,10-12H2
InChIKeyINKZFHGEXGRLRO-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.65
Rot. Bonds5

About 3-(phenoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one

3-(phenoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one (PubChem CID 42687757) has the molecular formula C19H15F3N4O2S and a molecular weight of 420.42 g/mol. Its IUPAC name is 3-(phenoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one.

Molecular Properties

Compound Name3-(phenoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one
PubChem CID42687757
Molecular FormulaC19H15F3N4O2S
Molecular Weight420.42 g/mol
Exact Mass420.09
IUPAC Name3-(phenoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one
SMILESO=C1CSc2nnc(COc3ccccc3)n2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N4O2S/c20-19(21,22)14-6-4-5-13(9-14)10-25-17(27)12-29-18-24-23-16(26(18)25)11-28-15-7-2-1-3-8-15/h1-9H,10-12H2
InChIKeyINKZFHGEXGRLRO-UHFFFAOYSA-N
XLogP3.65
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(phenoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?
The IUPAC name of 3-(phenoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one (CID 42687757) is 3-(phenoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one.
What is the SMILES notation for 3-(phenoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?
The canonical SMILES for 3-(phenoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one is O=C1CSc2nnc(COc3ccccc3)n2N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(phenoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?
The InChIKey is INKZFHGEXGRLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2S/c20-19(21,22)14-6-4-5-13(9-14)10-25-17(27)12-29-18-24-23-16(26(18)25)11-28-15-7-2-1-3-8-15/h1-9H,10-12H2.
What are the key properties of 3-(phenoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?
3-(phenoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one has a molecular weight of 420.42 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one is sourced from PubChem (CID 42687757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).