3-[(2-methyl-1,3-oxazol-5-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one

C19H13F3N4O3 — CID 70975063

IUPAC3-[(2-methyl-1,3-oxazol-5-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESCc1ncc(Cn2nnc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3c2=O)o1
InChIInChI=1S/C19H13F3N4O3/c1-11-23-9-15(28-11)10-26-18(27)16-8-13(4-7-17(16)24-25-26)12-2-5-14(6-3-12)29-19(20,21)22/h2-9H,10H2,1H3
InChIKeyDQWKSXVQEIDFLA-UHFFFAOYSA-N
MW402.33 g/mol
LogP3.70
Rot. Bonds4

About 3-[(2-methyl-1,3-oxazol-5-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one

3-[(2-methyl-1,3-oxazol-5-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (PubChem CID 70975063) has the molecular formula C19H13F3N4O3 and a molecular weight of 402.33 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-oxazol-5-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(2-methyl-1,3-oxazol-5-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
PubChem CID70975063
Molecular FormulaC19H13F3N4O3
Molecular Weight402.33 g/mol
Exact Mass402.09
IUPAC Name3-[(2-methyl-1,3-oxazol-5-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESCc1ncc(Cn2nnc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3c2=O)o1
InChIInChI=1S/C19H13F3N4O3/c1-11-23-9-15(28-11)10-26-18(27)16-8-13(4-7-17(16)24-25-26)12-2-5-14(6-3-12)29-19(20,21)22/h2-9H,10H2,1H3
InChIKeyDQWKSXVQEIDFLA-UHFFFAOYSA-N
XLogP3.70
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(2-methyl-1,3-oxazol-5-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

3-[(4-aminophenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 89181325
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
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
2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]phthalazin-1-one
CID 70974537
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
tert-butyl 4-[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]piperidine-1-carboxylate
CID 70974610
3-(2-pyrimidin-2-yloxyethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3-benzotriazin-4-one
CID 70974548
2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 121349600
4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylbutanoic acid
CID 56959158
(2-chloroacetyl) 2-chloroacetate;2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;ethanol;methane;6-(4-methylphenyl)-3H-1,2,3-benzotriazin-4-one;6-(4-methylphenyl)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2,3-benzotriazin-4-one;3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one;2-piperazin-1-ylpyrimidine
CID 159081092

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-oxazol-5-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(2-methyl-1,3-oxazol-5-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (CID 70975063) is 3-[(2-methyl-1,3-oxazol-5-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(2-methyl-1,3-oxazol-5-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(2-methyl-1,3-oxazol-5-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is Cc1ncc(Cn2nnc3ccc(-c4ccc(OC(F)(F)F)cc4)cc3c2=O)o1.
What is the InChIKey of 3-[(2-methyl-1,3-oxazol-5-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The InChIKey is DQWKSXVQEIDFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O3/c1-11-23-9-15(28-11)10-26-18(27)16-8-13(4-7-17(16)24-25-26)12-2-5-14(6-3-12)29-19(20,21)22/h2-9H,10H2,1H3.
What are the key properties of 3-[(2-methyl-1,3-oxazol-5-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
3-[(2-methyl-1,3-oxazol-5-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one has a molecular weight of 402.33 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-oxazol-5-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 70975063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).