4-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-1,2,4-triazin-5-one

C18H11F6N5O3 — CID 121372544

IUPAC4-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-1,2,4-triazin-5-one
SMILESO=c1c(C(F)(F)F)nnc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1Cc1ccccc1
InChIInChI=1S/C18H11F6N5O3/c19-17(20,21)11-6-7-12(13(8-11)29(31)32)25-16-27-26-14(18(22,23)24)15(30)28(16)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,25,27)
InChIKeySLQILAMJRKOWHG-UHFFFAOYSA-N
MW459.31 g/mol
LogP4.38
Rot. Bonds5

About 4-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-1,2,4-triazin-5-one

4-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-1,2,4-triazin-5-one (PubChem CID 121372544) has the molecular formula C18H11F6N5O3 and a molecular weight of 459.31 g/mol. Its IUPAC name is 4-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-1,2,4-triazin-5-one
PubChem CID121372544
Molecular FormulaC18H11F6N5O3
Molecular Weight459.31 g/mol
Exact Mass459.08
IUPAC Name4-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-1,2,4-triazin-5-one
SMILESO=c1c(C(F)(F)F)nnc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1Cc1ccccc1
InChIInChI=1S/C18H11F6N5O3/c19-17(20,21)11-6-7-12(13(8-11)29(31)32)25-16-27-26-14(18(22,23)24)15(30)28(16)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,25,27)
InChIKeySLQILAMJRKOWHG-UHFFFAOYSA-N
XLogP4.38
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.31
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126074171
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
N'-(3-ethyl-4-oxoquinazolin-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanehydrazide
CID 46554418
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
3-[2-nitro-4-(trifluoromethyl)anilino]phenol
CID 4763940
1,5-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 133423152
N-[2-nitro-4-(trifluoromethyl)phenyl]-1-benzothiophen-2-amine
CID 141007017
2-nitro-N-(2,2,3,3-tetrafluoropropyl)-4-(trifluoromethyl)aniline
CID 106293843
N-[[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 16572427
2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline
CID 3783366
2-benzyl-6-nitro-3-[[4-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 3197707
5-amino-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 162000781

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-1,2,4-triazin-5-one?
The IUPAC name of 4-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-1,2,4-triazin-5-one (CID 121372544) is 4-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-1,2,4-triazin-5-one.
What is the SMILES notation for 4-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-1,2,4-triazin-5-one?
The canonical SMILES for 4-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-1,2,4-triazin-5-one is O=c1c(C(F)(F)F)nnc(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-1,2,4-triazin-5-one?
The InChIKey is SLQILAMJRKOWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6N5O3/c19-17(20,21)11-6-7-12(13(8-11)29(31)32)25-16-27-26-14(18(22,23)24)15(30)28(16)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,25,27).
What are the key properties of 4-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-1,2,4-triazin-5-one?
4-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-1,2,4-triazin-5-one has a molecular weight of 459.31 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]-6-(trifluoromethyl)-1,2,4-triazin-5-one is sourced from PubChem (CID 121372544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).