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

C12H14F3N5O2 — CID 170243603

IUPAC3-methyl-8-[[1-(trifluoromethyl)cyclopentyl]oxymethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILESCn1nnc2c(COC3(C(F)(F)F)CCCC3)ncn2c1=O
InChIInChI=1S/C12H14F3N5O2/c1-19-10(21)20-7-16-8(9(20)17-18-19)6-22-11(12(13,14)15)4-2-3-5-11/h7H,2-6H2,1H3
InChIKeyDKUZCGMRJIOBQB-UHFFFAOYSA-N
MW317.27 g/mol
LogP1.21
Rot. Bonds3

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

3-methyl-8-[[1-(trifluoromethyl)cyclopentyl]oxymethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one (PubChem CID 170243603) has the molecular formula C12H14F3N5O2 and a molecular weight of 317.27 g/mol. Its IUPAC name is 3-methyl-8-[[1-(trifluoromethyl)cyclopentyl]oxymethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one.

Molecular Properties

Compound Name3-methyl-8-[[1-(trifluoromethyl)cyclopentyl]oxymethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
PubChem CID170243603
Molecular FormulaC12H14F3N5O2
Molecular Weight317.27 g/mol
Exact Mass317.11
IUPAC Name3-methyl-8-[[1-(trifluoromethyl)cyclopentyl]oxymethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one
SMILESCn1nnc2c(COC3(C(F)(F)F)CCCC3)ncn2c1=O
InChIInChI=1S/C12H14F3N5O2/c1-19-10(21)20-7-16-8(9(20)17-18-19)6-22-11(12(13,14)15)4-2-3-5-11/h7H,2-6H2,1H3
InChIKeyDKUZCGMRJIOBQB-UHFFFAOYSA-N
XLogP1.21
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[[1-(trifluoromethyl)cyclopentyl]oxymethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The IUPAC name of 3-methyl-8-[[1-(trifluoromethyl)cyclopentyl]oxymethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one (CID 170243603) is 3-methyl-8-[[1-(trifluoromethyl)cyclopentyl]oxymethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one.
What is the SMILES notation for 3-methyl-8-[[1-(trifluoromethyl)cyclopentyl]oxymethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The canonical SMILES for 3-methyl-8-[[1-(trifluoromethyl)cyclopentyl]oxymethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one is Cn1nnc2c(COC3(C(F)(F)F)CCCC3)ncn2c1=O.
What is the InChIKey of 3-methyl-8-[[1-(trifluoromethyl)cyclopentyl]oxymethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
The InChIKey is DKUZCGMRJIOBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O2/c1-19-10(21)20-7-16-8(9(20)17-18-19)6-22-11(12(13,14)15)4-2-3-5-11/h7H,2-6H2,1H3.
What are the key properties of 3-methyl-8-[[1-(trifluoromethyl)cyclopentyl]oxymethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one?
3-methyl-8-[[1-(trifluoromethyl)cyclopentyl]oxymethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one has a molecular weight of 317.27 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[[1-(trifluoromethyl)cyclopentyl]oxymethyl]imidazo[5,1-d][1,2,3,5]tetrazin-4-one is sourced from PubChem (CID 170243603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).