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

C19H14ClF3N4O2S — CID 42687762

IUPAC3-[(2-chlorophenoxy)methyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one
SMILESO=C1CSc2nnc(COc3ccccc3Cl)n2N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14ClF3N4O2S/c20-14-3-1-2-4-15(14)29-10-16-24-25-18-27(16)26(17(28)11-30-18)9-12-5-7-13(8-6-12)19(21,22)23/h1-8H,9-11H2
InChIKeyOXRGTRLYJPMODC-UHFFFAOYSA-N
MW454.86 g/mol
LogP4.30
Rot. Bonds5

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

3-[(2-chlorophenoxy)methyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one (PubChem CID 42687762) has the molecular formula C19H14ClF3N4O2S and a molecular weight of 454.86 g/mol. Its IUPAC name is 3-[(2-chlorophenoxy)methyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one.

Molecular Properties

Compound Name3-[(2-chlorophenoxy)methyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one
PubChem CID42687762
Molecular FormulaC19H14ClF3N4O2S
Molecular Weight454.86 g/mol
Exact Mass454.05
IUPAC Name3-[(2-chlorophenoxy)methyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one
SMILESO=C1CSc2nnc(COc3ccccc3Cl)n2N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14ClF3N4O2S/c20-14-3-1-2-4-15(14)29-10-16-24-25-18-27(16)26(17(28)11-30-18)9-12-5-7-13(8-6-12)19(21,22)23/h1-8H,9-11H2
InChIKeyOXRGTRLYJPMODC-UHFFFAOYSA-N
XLogP4.30
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.86
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenoxy)methyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?
The IUPAC name of 3-[(2-chlorophenoxy)methyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one (CID 42687762) is 3-[(2-chlorophenoxy)methyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one.
What is the SMILES notation for 3-[(2-chlorophenoxy)methyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?
The canonical SMILES for 3-[(2-chlorophenoxy)methyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one is O=C1CSc2nnc(COc3ccccc3Cl)n2N1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[(2-chlorophenoxy)methyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?
The InChIKey is OXRGTRLYJPMODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O2S/c20-14-3-1-2-4-15(14)29-10-16-24-25-18-27(16)26(17(28)11-30-18)9-12-5-7-13(8-6-12)19(21,22)23/h1-8H,9-11H2.
What are the key properties of 3-[(2-chlorophenoxy)methyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one?
3-[(2-chlorophenoxy)methyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one has a molecular weight of 454.86 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenoxy)methyl]-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-one is sourced from PubChem (CID 42687762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).