8-methyl-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one

C7H6F3N5O — CID 123700803

IUPAC8-methyl-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILESCc1ncn2c(=O)n(CC(F)(F)F)nnc12
InChIInChI=1S/C7H6F3N5O/c1-4-5-12-13-15(2-7(8,9)10)6(16)14(5)3-11-4/h3H,2H2,1H3
InChIKeyJIKQXPMMMXQIHS-UHFFFAOYSA-N
MW233.15 g/mol
LogP0.16
Rot. Bonds1

About 8-methyl-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one

8-methyl-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one (PubChem CID 123700803) has the molecular formula C7H6F3N5O and a molecular weight of 233.15 g/mol. Its IUPAC name is 8-methyl-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one.

Molecular Properties

Compound Name8-methyl-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one
PubChem CID123700803
Molecular FormulaC7H6F3N5O
Molecular Weight233.15 g/mol
Exact Mass233.05
IUPAC Name8-methyl-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILESCc1ncn2c(=O)n(CC(F)(F)F)nnc12
InChIInChI=1S/C7H6F3N5O/c1-4-5-12-13-15(2-7(8,9)10)6(16)14(5)3-11-4/h3H,2H2,1H3
InChIKeyJIKQXPMMMXQIHS-UHFFFAOYSA-N
XLogP0.16
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,7-Dihydro-3,7-dimethyl-2H-purin-2-one
CID 129778833
3-Methyl-4-oxo-3,4-dihydroimidazo(5,1-d)(1,2,3,5)tetrazine-8-carbonitrile
CID 10986802
8-Methyl-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 176265466
4-Oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carbonitrile
CID 176265489
N,N,N'-trimethyl-4-oxo-3-[2-(trifluoromethoxy)ethyl]imidazo[5,1-d][1,2,3,5]tetrazine-8-carboximidamide
CID 176650266
8-(Aminomethyl)-3-(fluoromethyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 143820787
3,8-Dimethylimidazo[1,5-a][1,3,5]triazin-4-one
CID 12527221
2-amino-8-methyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 136321310
3,8-Dimethylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 23546854
8-[(Z)-methoxyiminomethyl]-3-methylimidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 59835279
3-Methyl-8-(methyliminomethyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 59835516
3-Methyl-8-(methylaminomethyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one
CID 59835570

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The IUPAC name of 8-methyl-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one (CID 123700803) is 8-methyl-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one.
What is the SMILES notation for 8-methyl-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The canonical SMILES for 8-methyl-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one is Cc1ncn2c(=O)n(CC(F)(F)F)nnc12.
What is the InChIKey of 8-methyl-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The InChIKey is JIKQXPMMMXQIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N5O/c1-4-5-12-13-15(2-7(8,9)10)6(16)14(5)3-11-4/h3H,2H2,1H3.
What are the key properties of 8-methyl-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
8-methyl-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one has a molecular weight of 233.15 g/mol, XLogP of 0.16, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one is sourced from PubChem (CID 123700803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).