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

C16H14F4N4O2 — CID 137305679

IUPAC7-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-(hydroxymethyl)-2-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCc1nn2c([C@H](C)c3ccc(C(F)(F)F)cc3F)nc(CO)c2c(=O)[nH]1
InChIInChI=1S/C16H14F4N4O2/c1-7(10-4-3-9(5-11(10)17)16(18,19)20)14-22-12(6-25)13-15(26)21-8(2)23-24(13)14/h3-5,7,25H,6H2,1-2H3,(H,21,23,26)/t7-/m1/s1
InChIKeyXIOWTFPESNIMML-SSDOTTSWSA-N
MW370.31 g/mol
LogP2.53
Rot. Bonds3

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

7-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-(hydroxymethyl)-2-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 137305679) has the molecular formula C16H14F4N4O2 and a molecular weight of 370.31 g/mol. Its IUPAC name is 7-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-(hydroxymethyl)-2-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-(hydroxymethyl)-2-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID137305679
Molecular FormulaC16H14F4N4O2
Molecular Weight370.31 g/mol
Exact Mass370.11
IUPAC Name7-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-(hydroxymethyl)-2-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCc1nn2c([C@H](C)c3ccc(C(F)(F)F)cc3F)nc(CO)c2c(=O)[nH]1
InChIInChI=1S/C16H14F4N4O2/c1-7(10-4-3-9(5-11(10)17)16(18,19)20)14-22-12(6-25)13-15(26)21-8(2)23-24(13)14/h3-5,7,25H,6H2,1-2H3,(H,21,23,26)/t7-/m1/s1
InChIKeyXIOWTFPESNIMML-SSDOTTSWSA-N
XLogP2.53
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(hydroxymethyl)-2-methyl-7-[1-[4-(trifluoromethyl)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 137305653
5-(hydroxymethyl)-2-methyl-7-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 137305688
6-(dimethylamino)-1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276342
5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazole
CID 122539191
N-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982541
5-amino-3-ethyl-1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 134508377
3-(hydroxymethyl)-6-(trifluoromethyl)-1H-quinoxalin-2-one
CID 123788014
1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106641
N-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982645
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 71074659
3-ethyl-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137277590
1-[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106782

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-(hydroxymethyl)-2-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 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) is 7-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-(hydroxymethyl)-2-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-(hydroxymethyl)-2-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-(hydroxymethyl)-2-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is Cc1nn2c([C@H](C)c3ccc(C(F)(F)F)cc3F)nc(CO)c2c(=O)[nH]1.
What is the InChIKey of 7-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-(hydroxymethyl)-2-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is XIOWTFPESNIMML-SSDOTTSWSA-N. The full InChI is InChI=1S/C16H14F4N4O2/c1-7(10-4-3-9(5-11(10)17)16(18,19)20)14-22-12(6-25)13-15(26)21-8(2)23-24(13)14/h3-5,7,25H,6H2,1-2H3,(H,21,23,26)/t7-/m1/s1.
What are the key properties of 7-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-(hydroxymethyl)-2-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
7-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-(hydroxymethyl)-2-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 370.31 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-(hydroxymethyl)-2-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137305679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).