5-(hydroxymethyl)-2-methyl-7-[1-[4-(trifluoromethyl)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C16H15F3N4O2 — CID 137305653

IUPAC5-(hydroxymethyl)-2-methyl-7-[1-[4-(trifluoromethyl)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCc1nn2c(C(C)c3ccc(C(F)(F)F)cc3)nc(CO)c2c(=O)[nH]1
InChIInChI=1S/C16H15F3N4O2/c1-8(10-3-5-11(6-4-10)16(17,18)19)14-21-12(7-24)13-15(25)20-9(2)22-23(13)14/h3-6,8,24H,7H2,1-2H3,(H,20,22,25)
InChIKeyHQKSXFDPULPDJU-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.39
Rot. Bonds3

About 5-(hydroxymethyl)-2-methyl-7-[1-[4-(trifluoromethyl)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one

5-(hydroxymethyl)-2-methyl-7-[1-[4-(trifluoromethyl)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 137305653) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-methyl-7-[1-[4-(trifluoromethyl)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-methyl-7-[1-[4-(trifluoromethyl)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID137305653
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name5-(hydroxymethyl)-2-methyl-7-[1-[4-(trifluoromethyl)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCc1nn2c(C(C)c3ccc(C(F)(F)F)cc3)nc(CO)c2c(=O)[nH]1
InChIInChI=1S/C16H15F3N4O2/c1-8(10-3-5-11(6-4-10)16(17,18)19)14-21-12(7-24)13-15(25)20-9(2)22-23(13)14/h3-6,8,24H,7H2,1-2H3,(H,20,22,25)
InChIKeyHQKSXFDPULPDJU-UHFFFAOYSA-N
XLogP2.39
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(hydroxymethyl)-2-methyl-7-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 137305688
7-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-(hydroxymethyl)-2-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 137305679
3-ethyl-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137277590
3-(2-hydroxy-2-methylpropyl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106741
3-[(1R)-1-(4-tert-butylphenyl)ethyl]-1-(2-fluoroethyl)-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 137305672
6-methyl-3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106570
ethane;1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 145199329
3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137067312
3-(hydroxymethyl)-6-(methoxymethyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;3-(hydroxymethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 158134201
2-methyl-4-[1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazol-5-yl]-1H-pyrimidin-6-one
CID 137026626
3,6-dimethyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106566
2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde
CID 137106444

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-methyl-7-[1-[4-(trifluoromethyl)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-(hydroxymethyl)-2-methyl-7-[1-[4-(trifluoromethyl)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 137305653) is 5-(hydroxymethyl)-2-methyl-7-[1-[4-(trifluoromethyl)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-(hydroxymethyl)-2-methyl-7-[1-[4-(trifluoromethyl)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-(hydroxymethyl)-2-methyl-7-[1-[4-(trifluoromethyl)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one is Cc1nn2c(C(C)c3ccc(C(F)(F)F)cc3)nc(CO)c2c(=O)[nH]1.
What is the InChIKey of 5-(hydroxymethyl)-2-methyl-7-[1-[4-(trifluoromethyl)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is HQKSXFDPULPDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c1-8(10-3-5-11(6-4-10)16(17,18)19)14-21-12(7-24)13-15(25)20-9(2)22-23(13)14/h3-6,8,24H,7H2,1-2H3,(H,20,22,25).
What are the key properties of 5-(hydroxymethyl)-2-methyl-7-[1-[4-(trifluoromethyl)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
5-(hydroxymethyl)-2-methyl-7-[1-[4-(trifluoromethyl)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 352.32 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-methyl-7-[1-[4-(trifluoromethyl)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137305653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).