6-(4-ethoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C13H11F3N4OS — CID 764806

IUPAC6-(4-ethoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCOc1ccc(C2=Nn3c(nnc3C(F)(F)F)SC2)cc1
InChIInChI=1S/C13H11F3N4OS/c1-2-21-9-5-3-8(4-6-9)10-7-22-12-18-17-11(13(14,15)16)20(12)19-10/h3-6H,2,7H2,1H3
InChIKeyWOMWPVRHZAQAEF-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.05
Rot. Bonds3

About 6-(4-ethoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(4-ethoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 764806) has the molecular formula C13H11F3N4OS and a molecular weight of 328.32 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID764806
Molecular FormulaC13H11F3N4OS
Molecular Weight328.32 g/mol
Exact Mass328.06
IUPAC Name6-(4-ethoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCOc1ccc(C2=Nn3c(nnc3C(F)(F)F)SC2)cc1
InChIInChI=1S/C13H11F3N4OS/c1-2-21-9-5-3-8(4-6-9)10-7-22-12-18-17-11(13(14,15)16)20(12)19-10/h3-6H,2,7H2,1H3
InChIKeyWOMWPVRHZAQAEF-UHFFFAOYSA-N
XLogP3.05
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-ethoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 764806) is 6-(4-ethoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-ethoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-ethoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCOc1ccc(C2=Nn3c(nnc3C(F)(F)F)SC2)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is WOMWPVRHZAQAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4OS/c1-2-21-9-5-3-8(4-6-9)10-7-22-12-18-17-11(13(14,15)16)20(12)19-10/h3-6H,2,7H2,1H3.
What are the key properties of 6-(4-ethoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-ethoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 328.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 764806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).