[2-(trifluoromethyl)cyclobutyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate

C11H10F3N5O3 — CID 166960666

IUPAC[2-(trifluoromethyl)cyclobutyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
SMILESCn1nnc2c(C(=O)OC3CCC3C(F)(F)F)ncn2c1=O
InChIInChI=1S/C11H10F3N5O3/c1-18-10(21)19-4-15-7(8(19)16-17-18)9(20)22-6-3-2-5(6)11(12,13)14/h4-6H,2-3H2,1H3
InChIKeyCEPUVZBGWYIVKO-UHFFFAOYSA-N
MW317.23 g/mol
LogP0.32
Rot. Bonds2

About [2-(trifluoromethyl)cyclobutyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate

[2-(trifluoromethyl)cyclobutyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (PubChem CID 166960666) has the molecular formula C11H10F3N5O3 and a molecular weight of 317.23 g/mol. Its IUPAC name is [2-(trifluoromethyl)cyclobutyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.

Molecular Properties

Compound Name[2-(trifluoromethyl)cyclobutyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
PubChem CID166960666
Molecular FormulaC11H10F3N5O3
Molecular Weight317.23 g/mol
Exact Mass317.07
IUPAC Name[2-(trifluoromethyl)cyclobutyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
SMILESCn1nnc2c(C(=O)OC3CCC3C(F)(F)F)ncn2c1=O
InChIInChI=1S/C11H10F3N5O3/c1-18-10(21)19-4-15-7(8(19)16-17-18)9(20)22-6-3-2-5(6)11(12,13)14/h4-6H,2-3H2,1H3
InChIKeyCEPUVZBGWYIVKO-UHFFFAOYSA-N
XLogP0.32
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)cyclobutyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The IUPAC name of [2-(trifluoromethyl)cyclobutyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (CID 166960666) is [2-(trifluoromethyl)cyclobutyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.
What is the SMILES notation for [2-(trifluoromethyl)cyclobutyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The canonical SMILES for [2-(trifluoromethyl)cyclobutyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is Cn1nnc2c(C(=O)OC3CCC3C(F)(F)F)ncn2c1=O.
What is the InChIKey of [2-(trifluoromethyl)cyclobutyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The InChIKey is CEPUVZBGWYIVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5O3/c1-18-10(21)19-4-15-7(8(19)16-17-18)9(20)22-6-3-2-5(6)11(12,13)14/h4-6H,2-3H2,1H3.
What are the key properties of [2-(trifluoromethyl)cyclobutyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
[2-(trifluoromethyl)cyclobutyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate has a molecular weight of 317.23 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)cyclobutyl] 3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is sourced from PubChem (CID 166960666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).