8-phenyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazine-3,4-dione

C19H17F3N4O2 — CID 73339178

IUPAC8-phenyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazine-3,4-dione
SMILESO=C1C(=O)N2CCN(c3ccccc3)C2NN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N4O2/c20-19(21,22)14-6-4-5-13(11-14)12-26-17(28)16(27)25-10-9-24(18(25)23-26)15-7-2-1-3-8-15/h1-8,11,18,23H,9-10,12H2
InChIKeyRKSCCHCIVJZBPF-UHFFFAOYSA-N
MW390.37 g/mol
LogP2.18
Rot. Bonds3

About 8-phenyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazine-3,4-dione

8-phenyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazine-3,4-dione (PubChem CID 73339178) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 8-phenyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazine-3,4-dione.

Molecular Properties

Compound Name8-phenyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazine-3,4-dione
PubChem CID73339178
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name8-phenyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazine-3,4-dione
SMILESO=C1C(=O)N2CCN(c3ccccc3)C2NN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N4O2/c20-19(21,22)14-6-4-5-13(11-14)12-26-17(28)16(27)25-10-9-24(18(25)23-26)15-7-2-1-3-8-15/h1-8,11,18,23H,9-10,12H2
InChIKeyRKSCCHCIVJZBPF-UHFFFAOYSA-N
XLogP2.18
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
CID 112708064
1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one
CID 12678600
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 47004139
1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-diazinan-2-one
CID 134794309
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide
CID 3325305
2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232682
5-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 67564066
1-[[3-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one
CID 141283536
1-(azetidin-3-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 66202708
1,5-dimethyl-2-phenyl-4-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyrazolidin-3-one
CID 10366286

Frequently Asked Questions

What is the IUPAC name of 8-phenyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazine-3,4-dione?
The IUPAC name of 8-phenyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazine-3,4-dione (CID 73339178) is 8-phenyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazine-3,4-dione.
What is the SMILES notation for 8-phenyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazine-3,4-dione?
The canonical SMILES for 8-phenyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazine-3,4-dione is O=C1C(=O)N2CCN(c3ccccc3)C2NN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 8-phenyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazine-3,4-dione?
The InChIKey is RKSCCHCIVJZBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c20-19(21,22)14-6-4-5-13(11-14)12-26-17(28)16(27)25-10-9-24(18(25)23-26)15-7-2-1-3-8-15/h1-8,11,18,23H,9-10,12H2.
What are the key properties of 8-phenyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazine-3,4-dione?
8-phenyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazine-3,4-dione has a molecular weight of 390.37 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,6,7,8a-tetrahydroimidazo[2,1-c][1,2,4]triazine-3,4-dione is sourced from PubChem (CID 73339178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).