3-[(4-aminophenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one

C21H15F3N4O2 — CID 89181325

IUPAC3-[(4-aminophenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESNc1ccc(Cn2nnc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3c2=O)cc1
InChIInChI=1S/C21H15F3N4O2/c22-21(23,24)30-17-8-3-14(4-9-17)15-5-10-19-18(11-15)20(29)28(27-26-19)12-13-1-6-16(25)7-2-13/h1-11H,12,25H2
InChIKeyUQOMCROZBOGQNC-UHFFFAOYSA-N
MW412.37 g/mol
LogP3.99
Rot. Bonds4

About 3-[(4-aminophenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one

3-[(4-aminophenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (PubChem CID 89181325) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(4-aminophenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
PubChem CID89181325
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Name3-[(4-aminophenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESNc1ccc(Cn2nnc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3c2=O)cc1
InChIInChI=1S/C21H15F3N4O2/c22-21(23,24)30-17-8-3-14(4-9-17)15-5-10-19-18(11-15)20(29)28(27-26-19)12-13-1-6-16(25)7-2-13/h1-11H,12,25H2
InChIKeyUQOMCROZBOGQNC-UHFFFAOYSA-N
XLogP3.99
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(1H-imidazol-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 70974631
3-but-3-ynyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 89154320
3-[(2-methyl-1,3-oxazol-5-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 70975063
1-[[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]methyl]cyclopropane-1-carboxylic acid
CID 70974926
3-(chloromethyl)-5-cyclopropyl-1,2,4-oxadiazole;bis(3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one);ethane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one
CID 159859534
tert-butyl 4-[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]piperidine-1-carboxylate
CID 70974610
3-[1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 70974714
3-(2-pyrimidin-2-yloxyethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3-benzotriazin-4-one
CID 70974548
methyl 6-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]benzotriazole-4-carboxylate
CID 170561621
4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline
CID 58561579
3-benzyl-6-bromo-1,2,3-benzotriazin-4-one
CID 71379200
2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 121349600

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(4-aminophenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (CID 89181325) is 3-[(4-aminophenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(4-aminophenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(4-aminophenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is Nc1ccc(Cn2nnc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3c2=O)cc1.
What is the InChIKey of 3-[(4-aminophenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The InChIKey is UQOMCROZBOGQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c22-21(23,24)30-17-8-3-14(4-9-17)15-5-10-19-18(11-15)20(29)28(27-26-19)12-13-1-6-16(25)7-2-13/h1-11H,12,25H2.
What are the key properties of 3-[(4-aminophenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
3-[(4-aminophenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one has a molecular weight of 412.37 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 89181325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).