3-O-ethyl 6-O-methyl 7-methyl-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate

C22H19F3N4O4S — CID 11840894

IUPAC3-O-ethyl 6-O-methyl 7-methyl-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate
SMILESCCOC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C2=NC(C)=C(C(=O)OC)C(c3cccs3)N12
InChIInChI=1S/C22H19F3N4O4S/c1-4-33-20(31)18-27-29(14-8-5-7-13(11-14)22(23,24)25)21-26-12(2)16(19(30)32-3)17(28(18)21)15-9-6-10-34-15/h5-11,17H,4H2,1-3H3
InChIKeyOWTNLFRHOWWAHW-UHFFFAOYSA-N
MW492.48 g/mol
LogP4.32
Rot. Bonds5

About 3-O-ethyl 6-O-methyl 7-methyl-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate

3-O-ethyl 6-O-methyl 7-methyl-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate (PubChem CID 11840894) has the molecular formula C22H19F3N4O4S and a molecular weight of 492.48 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl 7-methyl-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 6-O-methyl 7-methyl-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate
PubChem CID11840894
Molecular FormulaC22H19F3N4O4S
Molecular Weight492.48 g/mol
Exact Mass492.11
IUPAC Name3-O-ethyl 6-O-methyl 7-methyl-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate
SMILESCCOC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C2=NC(C)=C(C(=O)OC)C(c3cccs3)N12
InChIInChI=1S/C22H19F3N4O4S/c1-4-33-20(31)18-27-29(14-8-5-7-13(11-14)22(23,24)25)21-26-12(2)16(19(30)32-3)17(28(18)21)15-9-6-10-34-15/h5-11,17H,4H2,1-3H3
InChIKeyOWTNLFRHOWWAHW-UHFFFAOYSA-N
XLogP4.32
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-O-ethyl 6-O-methyl 7-methyl-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6-O-methyl 7-methyl-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate?
The IUPAC name of 3-O-ethyl 6-O-methyl 7-methyl-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate (CID 11840894) is 3-O-ethyl 6-O-methyl 7-methyl-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 6-O-methyl 7-methyl-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate?
The canonical SMILES for 3-O-ethyl 6-O-methyl 7-methyl-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate is CCOC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C2=NC(C)=C(C(=O)OC)C(c3cccs3)N12.
What is the InChIKey of 3-O-ethyl 6-O-methyl 7-methyl-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate?
The InChIKey is OWTNLFRHOWWAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4S/c1-4-33-20(31)18-27-29(14-8-5-7-13(11-14)22(23,24)25)21-26-12(2)16(19(30)32-3)17(28(18)21)15-9-6-10-34-15/h5-11,17H,4H2,1-3H3.
What are the key properties of 3-O-ethyl 6-O-methyl 7-methyl-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate?
3-O-ethyl 6-O-methyl 7-methyl-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate has a molecular weight of 492.48 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 6-O-methyl 7-methyl-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate is sourced from PubChem (CID 11840894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).