3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,2,3-benzotriazin-4-one

C17H15F3N4O — CID 7911471

IUPAC3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,2,3-benzotriazin-4-one
SMILESCN(Cc1ccc(C(F)(F)F)cc1)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C17H15F3N4O/c1-23(10-12-6-8-13(9-7-12)17(18,19)20)11-24-16(25)14-4-2-3-5-15(14)21-22-24/h2-9H,10-11H2,1H3
InChIKeyXFOZYTGUFOCZTA-UHFFFAOYSA-N
MW348.33 g/mol
LogP2.90
Rot. Bonds4

About 3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,2,3-benzotriazin-4-one

3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 7911471) has the molecular formula C17H15F3N4O and a molecular weight of 348.33 g/mol. Its IUPAC name is 3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,2,3-benzotriazin-4-one
PubChem CID7911471
Molecular FormulaC17H15F3N4O
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC Name3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,2,3-benzotriazin-4-one
SMILESCN(Cc1ccc(C(F)(F)F)cc1)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C17H15F3N4O/c1-23(10-12-6-8-13(9-7-12)17(18,19)20)11-24-16(25)14-4-2-3-5-15(14)21-22-24/h2-9H,10-11H2,1H3
InChIKeyXFOZYTGUFOCZTA-UHFFFAOYSA-N
XLogP2.90
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-4-[[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]methyl]benzamide
CID 9323479
3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-1,2,3-benzotriazin-4-one
CID 9285801
3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one
CID 26787483
3-[[azetidin-3-yl(methyl)amino]methyl]-1,2,3-benzotriazin-4-one
CID 66186189
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[1-[4-(trifluoromethyl)phenyl]propyl]acetamide
CID 121349742
N-cyclopropyl-2-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetamide
CID 9286183
3-[[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 55860328
3-[[bis(2-hydroxyethyl)amino]methyl]-1,2,3-benzotriazin-4-one
CID 62020938
tert-butyl N-[3-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]propyl]carbamate
CID 56794793
3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one
CID 34482247
N-[3-[benzyl(methyl)amino]propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 51266872

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,2,3-benzotriazin-4-one (CID 7911471) is 3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,2,3-benzotriazin-4-one is CN(Cc1ccc(C(F)(F)F)cc1)Cn1nnc2ccccc2c1=O.
What is the InChIKey of 3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is XFOZYTGUFOCZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O/c1-23(10-12-6-8-13(9-7-12)17(18,19)20)11-24-16(25)14-4-2-3-5-15(14)21-22-24/h2-9H,10-11H2,1H3.
What are the key properties of 3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,2,3-benzotriazin-4-one?
3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 348.33 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 7911471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).