[3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone

C19H14F4N4O2S — CID 42688003

IUPAC[3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCSc2nnc(COc3ccccc3F)n21
InChIInChI=1S/C19H14F4N4O2S/c20-14-7-3-4-8-15(14)29-11-16-24-25-18-27(16)26(9-10-30-18)17(28)12-5-1-2-6-13(12)19(21,22)23/h1-8H,9-11H2
InChIKeyODOGCVRAYWQSLO-UHFFFAOYSA-N
MW438.41 g/mol
LogP3.90
Rot. Bonds4

About [3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone

[3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 42688003) has the molecular formula C19H14F4N4O2S and a molecular weight of 438.41 g/mol. Its IUPAC name is [3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID42688003
Molecular FormulaC19H14F4N4O2S
Molecular Weight438.41 g/mol
Exact Mass438.08
IUPAC Name[3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1C(F)(F)F)N1CCSc2nnc(COc3ccccc3F)n21
InChIInChI=1S/C19H14F4N4O2S/c20-14-7-3-4-8-15(14)29-11-16-24-25-18-27(16)26(9-10-30-18)17(28)12-5-1-2-6-13(12)19(21,22)23/h1-8H,9-11H2
InChIKeyODOGCVRAYWQSLO-UHFFFAOYSA-N
XLogP3.90
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 42688003) is [3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1C(F)(F)F)N1CCSc2nnc(COc3ccccc3F)n21.
What is the InChIKey of [3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is ODOGCVRAYWQSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4O2S/c20-14-7-3-4-8-15(14)29-11-16-24-25-18-27(16)26(9-10-30-18)17(28)12-5-1-2-6-13(12)19(21,22)23/h1-8H,9-11H2.
What are the key properties of [3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone?
[3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 438.41 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-fluorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 42688003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).