methyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate

C12H7F3N4O2S — CID 95909489

IUPACmethyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1
InChIInChI=1S/C12H7F3N4O2S/c1-21-9(20)7-4-2-3-6(5-7)8-18-19-10(12(13,14)15)16-17-11(19)22-8/h2-5H,1H3
InChIKeyVOCZWQVHHPJDJO-UHFFFAOYSA-N
MW328.28 g/mol
LogP2.66
Rot. Bonds2

About methyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate

methyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate (PubChem CID 95909489) has the molecular formula C12H7F3N4O2S and a molecular weight of 328.28 g/mol. Its IUPAC name is methyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate
PubChem CID95909489
Molecular FormulaC12H7F3N4O2S
Molecular Weight328.28 g/mol
Exact Mass328.02
IUPAC Namemethyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1
InChIInChI=1S/C12H7F3N4O2S/c1-21-9(20)7-4-2-3-6(5-7)8-18-19-10(12(13,14)15)16-17-11(19)22-8/h2-5H,1H3
InChIKeyVOCZWQVHHPJDJO-UHFFFAOYSA-N
XLogP2.66
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate?
The IUPAC name of methyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate (CID 95909489) is methyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate.
What is the SMILES notation for methyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate?
The canonical SMILES for methyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate is COC(=O)c1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1.
What is the InChIKey of methyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate?
The InChIKey is VOCZWQVHHPJDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N4O2S/c1-21-9(20)7-4-2-3-6(5-7)8-18-19-10(12(13,14)15)16-17-11(19)22-8/h2-5H,1H3.
What are the key properties of methyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate?
methyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate has a molecular weight of 328.28 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate is sourced from PubChem (CID 95909489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).