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

C16H15F3N4O3 — CID 137305688

IUPAC5-(hydroxymethyl)-2-methyl-7-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCc1nn2c([C@@H](C)c3ccc(OC(F)(F)F)cc3)nc(CO)c2c(=O)[nH]1
InChIInChI=1S/C16H15F3N4O3/c1-8(10-3-5-11(6-4-10)26-16(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)/t8-/m0/s1
InChIKeyNCYRSFJDSKMTLT-QMMMGPOBSA-N
MW368.32 g/mol
LogP2.27
Rot. Bonds4

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

5-(hydroxymethyl)-2-methyl-7-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 137305688) has the molecular formula C16H15F3N4O3 and a molecular weight of 368.32 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-methyl-7-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-methyl-7-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID137305688
Molecular FormulaC16H15F3N4O3
Molecular Weight368.32 g/mol
Exact Mass368.11
IUPAC Name5-(hydroxymethyl)-2-methyl-7-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCc1nn2c([C@@H](C)c3ccc(OC(F)(F)F)cc3)nc(CO)c2c(=O)[nH]1
InChIInChI=1S/C16H15F3N4O3/c1-8(10-3-5-11(6-4-10)26-16(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)/t8-/m0/s1
InChIKeyNCYRSFJDSKMTLT-QMMMGPOBSA-N
XLogP2.27
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
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
6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276436
3-(difluoromethyl)-6-methyl-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106852
3-cyclopropyl-6-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137289743
2-methyl-4-[1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one
CID 137310110
1-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106528
6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276301
1-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137276545
methyl (2R,3R)-3-hydroxy-2-methyl-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 11608837
5-ethyl-4-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one
CID 135996619
3-(fluoromethyl)-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 140875028

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-methyl-7-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-(hydroxymethyl)-2-methyl-7-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 137305688) is 5-(hydroxymethyl)-2-methyl-7-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-(hydroxymethyl)-2-methyl-7-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-(hydroxymethyl)-2-methyl-7-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one is Cc1nn2c([C@@H](C)c3ccc(OC(F)(F)F)cc3)nc(CO)c2c(=O)[nH]1.
What is the InChIKey of 5-(hydroxymethyl)-2-methyl-7-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is NCYRSFJDSKMTLT-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H15F3N4O3/c1-8(10-3-5-11(6-4-10)26-16(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)/t8-/m0/s1.
What are the key properties of 5-(hydroxymethyl)-2-methyl-7-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
5-(hydroxymethyl)-2-methyl-7-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 368.32 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-methyl-7-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137305688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).