2-(4-methylpyrrolidin-3-yl)-7-(2,2,2-trifluoroethyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C12H14F3N5O — CID 136621760

IUPAC2-(4-methylpyrrolidin-3-yl)-7-(2,2,2-trifluoroethyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CNCC1c1nn2c(CC(F)(F)F)ncc2c(=O)[nH]1
InChIInChI=1S/C12H14F3N5O/c1-6-3-16-4-7(6)10-18-11(21)8-5-17-9(20(8)19-10)2-12(13,14)15/h5-7,16H,2-4H2,1H3,(H,18,19,21)
InChIKeyWVDPTOWVROKQNP-UHFFFAOYSA-N
MW301.27 g/mol
LogP0.85
Rot. Bonds2

About 2-(4-methylpyrrolidin-3-yl)-7-(2,2,2-trifluoroethyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one

2-(4-methylpyrrolidin-3-yl)-7-(2,2,2-trifluoroethyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 136621760) has the molecular formula C12H14F3N5O and a molecular weight of 301.27 g/mol. Its IUPAC name is 2-(4-methylpyrrolidin-3-yl)-7-(2,2,2-trifluoroethyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(4-methylpyrrolidin-3-yl)-7-(2,2,2-trifluoroethyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID136621760
Molecular FormulaC12H14F3N5O
Molecular Weight301.27 g/mol
Exact Mass301.12
IUPAC Name2-(4-methylpyrrolidin-3-yl)-7-(2,2,2-trifluoroethyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CNCC1c1nn2c(CC(F)(F)F)ncc2c(=O)[nH]1
InChIInChI=1S/C12H14F3N5O/c1-6-3-16-4-7(6)10-18-11(21)8-5-17-9(20(8)19-10)2-12(13,14)15/h5-7,16H,2-4H2,1H3,(H,18,19,21)
InChIKeyWVDPTOWVROKQNP-UHFFFAOYSA-N
XLogP0.85
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrrolidin-3-yl)-7-(2,2,2-trifluoroethyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(4-methylpyrrolidin-3-yl)-7-(2,2,2-trifluoroethyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 136621760) is 2-(4-methylpyrrolidin-3-yl)-7-(2,2,2-trifluoroethyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(4-methylpyrrolidin-3-yl)-7-(2,2,2-trifluoroethyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(4-methylpyrrolidin-3-yl)-7-(2,2,2-trifluoroethyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CNCC1c1nn2c(CC(F)(F)F)ncc2c(=O)[nH]1.
What is the InChIKey of 2-(4-methylpyrrolidin-3-yl)-7-(2,2,2-trifluoroethyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is WVDPTOWVROKQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O/c1-6-3-16-4-7(6)10-18-11(21)8-5-17-9(20(8)19-10)2-12(13,14)15/h5-7,16H,2-4H2,1H3,(H,18,19,21).
What are the key properties of 2-(4-methylpyrrolidin-3-yl)-7-(2,2,2-trifluoroethyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
2-(4-methylpyrrolidin-3-yl)-7-(2,2,2-trifluoroethyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 301.27 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrrolidin-3-yl)-7-(2,2,2-trifluoroethyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 136621760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).