3-(4-ethylphenyl)-N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]propanamide

C17H18F3N5OS — CID 110401903

IUPAC3-(4-ethylphenyl)-N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]propanamide
SMILESCCc1ccc(CCC(=O)NCCc2nn3c(C(F)(F)F)nnc3s2)cc1
InChIInChI=1S/C17H18F3N5OS/c1-2-11-3-5-12(6-4-11)7-8-13(26)21-10-9-14-24-25-15(17(18,19)20)22-23-16(25)27-14/h3-6H,2,7-10H2,1H3,(H,21,26)
InChIKeyHZHWGHQGVHSJBL-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.06
Rot. Bonds7

About 3-(4-ethylphenyl)-N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]propanamide

3-(4-ethylphenyl)-N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]propanamide (PubChem CID 110401903) has the molecular formula C17H18F3N5OS and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-(4-ethylphenyl)-N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]propanamide
PubChem CID110401903
Molecular FormulaC17H18F3N5OS
Molecular Weight397.43 g/mol
Exact Mass397.12
IUPAC Name3-(4-ethylphenyl)-N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]propanamide
SMILESCCc1ccc(CCC(=O)NCCc2nn3c(C(F)(F)F)nnc3s2)cc1
InChIInChI=1S/C17H18F3N5OS/c1-2-11-3-5-12(6-4-11)7-8-13(26)21-10-9-14-24-25-15(17(18,19)20)22-23-16(25)27-14/h3-6H,2,7-10H2,1H3,(H,21,26)
InChIKeyHZHWGHQGVHSJBL-UHFFFAOYSA-N
XLogP3.06
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]propanamide?
The IUPAC name of 3-(4-ethylphenyl)-N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]propanamide (CID 110401903) is 3-(4-ethylphenyl)-N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]propanamide.
What is the SMILES notation for 3-(4-ethylphenyl)-N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]propanamide?
The canonical SMILES for 3-(4-ethylphenyl)-N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]propanamide is CCc1ccc(CCC(=O)NCCc2nn3c(C(F)(F)F)nnc3s2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]propanamide?
The InChIKey is HZHWGHQGVHSJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5OS/c1-2-11-3-5-12(6-4-11)7-8-13(26)21-10-9-14-24-25-15(17(18,19)20)22-23-16(25)27-14/h3-6H,2,7-10H2,1H3,(H,21,26).
What are the key properties of 3-(4-ethylphenyl)-N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]propanamide?
3-(4-ethylphenyl)-N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]propanamide has a molecular weight of 397.43 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]propanamide is sourced from PubChem (CID 110401903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).