N-methyl-4-oxo-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide

C7H7F3N6O3S — CID 57389182

IUPACN-methyl-4-oxo-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide
SMILESCNS(=O)(=O)c1ncn2c(=O)n(CC(F)(F)F)nnc12
InChIInChI=1S/C7H7F3N6O3S/c1-11-20(18,19)5-4-13-14-16(2-7(8,9)10)6(17)15(4)3-12-5/h3,11H,2H2,1H3
InChIKeyABEZJBSBVKXBLC-UHFFFAOYSA-N
MW312.23 g/mol
LogP-1.24
Rot. Bonds3

About N-methyl-4-oxo-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide

N-methyl-4-oxo-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide (PubChem CID 57389182) has the molecular formula C7H7F3N6O3S and a molecular weight of 312.23 g/mol. Its IUPAC name is N-methyl-4-oxo-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide.

Molecular Properties

Compound NameN-methyl-4-oxo-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide
PubChem CID57389182
Molecular FormulaC7H7F3N6O3S
Molecular Weight312.23 g/mol
Exact Mass312.03
IUPAC NameN-methyl-4-oxo-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide
SMILESCNS(=O)(=O)c1ncn2c(=O)n(CC(F)(F)F)nnc12
InChIInChI=1S/C7H7F3N6O3S/c1-11-20(18,19)5-4-13-14-16(2-7(8,9)10)6(17)15(4)3-12-5/h3,11H,2H2,1H3
InChIKeyABEZJBSBVKXBLC-UHFFFAOYSA-N
XLogP-1.24
TPSA111.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-oxo-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide?
The IUPAC name of N-methyl-4-oxo-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide (CID 57389182) is N-methyl-4-oxo-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide.
What is the SMILES notation for N-methyl-4-oxo-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide?
The canonical SMILES for N-methyl-4-oxo-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide is CNS(=O)(=O)c1ncn2c(=O)n(CC(F)(F)F)nnc12.
What is the InChIKey of N-methyl-4-oxo-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide?
The InChIKey is ABEZJBSBVKXBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N6O3S/c1-11-20(18,19)5-4-13-14-16(2-7(8,9)10)6(17)15(4)3-12-5/h3,11H,2H2,1H3.
What are the key properties of N-methyl-4-oxo-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide?
N-methyl-4-oxo-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide has a molecular weight of 312.23 g/mol, XLogP of -1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-oxo-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-sulfonamide is sourced from PubChem (CID 57389182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).