methyl N-methyl-4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboximidate

C10H11F3N6O3 — CID 176650262

IUPACmethyl N-methyl-4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboximidate
SMILESC/N=C(\OC)c1ncn2c(=O)n(CCOC(F)(F)F)nnc12
InChIInChI=1S/C10H11F3N6O3/c1-14-8(21-2)6-7-16-17-19(3-4-22-10(11,12)13)9(20)18(7)5-15-6/h5H,3-4H2,1-2H3/b14-8-
InChIKeyZEXHCKTYCFEARF-ZSOIEALJSA-N
MW320.23 g/mol
LogP-0.15
Rot. Bonds4

About methyl N-methyl-4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboximidate

methyl N-methyl-4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboximidate (PubChem CID 176650262) has the molecular formula C10H11F3N6O3 and a molecular weight of 320.23 g/mol. Its IUPAC name is methyl N-methyl-4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboximidate.

Molecular Properties

Compound Namemethyl N-methyl-4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboximidate
PubChem CID176650262
Molecular FormulaC10H11F3N6O3
Molecular Weight320.23 g/mol
Exact Mass320.08
IUPAC Namemethyl N-methyl-4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboximidate
SMILESC/N=C(\OC)c1ncn2c(=O)n(CCOC(F)(F)F)nnc12
InChIInChI=1S/C10H11F3N6O3/c1-14-8(21-2)6-7-16-17-19(3-4-22-10(11,12)13)9(20)18(7)5-15-6/h5H,3-4H2,1-2H3/b14-8-
InChIKeyZEXHCKTYCFEARF-ZSOIEALJSA-N
XLogP-0.15
TPSA95.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-methyl-4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboximidate?
The IUPAC name of methyl N-methyl-4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboximidate (CID 176650262) is methyl N-methyl-4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboximidate.
What is the SMILES notation for methyl N-methyl-4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboximidate?
The canonical SMILES for methyl N-methyl-4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboximidate is C/N=C(\OC)c1ncn2c(=O)n(CCOC(F)(F)F)nnc12.
What is the InChIKey of methyl N-methyl-4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboximidate?
The InChIKey is ZEXHCKTYCFEARF-ZSOIEALJSA-N. The full InChI is InChI=1S/C10H11F3N6O3/c1-14-8(21-2)6-7-16-17-19(3-4-22-10(11,12)13)9(20)18(7)5-15-6/h5H,3-4H2,1-2H3/b14-8-.
What are the key properties of methyl N-methyl-4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboximidate?
methyl N-methyl-4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboximidate has a molecular weight of 320.23 g/mol, XLogP of -0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methyl-4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboximidate is sourced from PubChem (CID 176650262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).