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

C14H9F3N4O2S — CID 95909491

IUPACprop-2-enyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate
SMILESC=CCOC(=O)c1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1
InChIInChI=1S/C14H9F3N4O2S/c1-2-6-23-11(22)9-5-3-4-8(7-9)10-20-21-12(14(15,16)17)18-19-13(21)24-10/h2-5,7H,1,6H2
InChIKeyBFSXFBOKBWMEID-UHFFFAOYSA-N
MW354.31 g/mol
LogP3.21
Rot. Bonds4

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

prop-2-enyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate (PubChem CID 95909491) has the molecular formula C14H9F3N4O2S and a molecular weight of 354.31 g/mol. Its IUPAC name is prop-2-enyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate
PubChem CID95909491
Molecular FormulaC14H9F3N4O2S
Molecular Weight354.31 g/mol
Exact Mass354.04
IUPAC Nameprop-2-enyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate
SMILESC=CCOC(=O)c1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1
InChIInChI=1S/C14H9F3N4O2S/c1-2-6-23-11(22)9-5-3-4-8(7-9)10-20-21-12(14(15,16)17)18-19-13(21)24-10/h2-5,7H,1,6H2
InChIKeyBFSXFBOKBWMEID-UHFFFAOYSA-N
XLogP3.21
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate?
The IUPAC name of prop-2-enyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate (CID 95909491) is prop-2-enyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate.
What is the SMILES notation for prop-2-enyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate?
The canonical SMILES for prop-2-enyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate is C=CCOC(=O)c1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1.
What is the InChIKey of prop-2-enyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate?
The InChIKey is BFSXFBOKBWMEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O2S/c1-2-6-23-11(22)9-5-3-4-8(7-9)10-20-21-12(14(15,16)17)18-19-13(21)24-10/h2-5,7H,1,6H2.
What are the key properties of prop-2-enyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate?
prop-2-enyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate has a molecular weight of 354.31 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoate is sourced from PubChem (CID 95909491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).