3-but-3-ynyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one

C18H12F3N3O2 — CID 89154320

IUPAC3-but-3-ynyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESC#CCCn1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1=O
InChIInChI=1S/C18H12F3N3O2/c1-2-3-10-24-17(25)15-11-13(6-9-16(15)22-23-24)12-4-7-14(8-5-12)26-18(19,20)21/h1,4-9,11H,3,10H2
InChIKeyMNHBHURRJPAISL-UHFFFAOYSA-N
MW359.31 g/mol
LogP3.38
Rot. Bonds4

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

3-but-3-ynyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (PubChem CID 89154320) has the molecular formula C18H12F3N3O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is 3-but-3-ynyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-but-3-ynyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
PubChem CID89154320
Molecular FormulaC18H12F3N3O2
Molecular Weight359.31 g/mol
Exact Mass359.09
IUPAC Name3-but-3-ynyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
SMILESC#CCCn1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1=O
InChIInChI=1S/C18H12F3N3O2/c1-2-3-10-24-17(25)15-11-13(6-9-16(15)22-23-24)12-4-7-14(8-5-12)26-18(19,20)21/h1,4-9,11H,3,10H2
InChIKeyMNHBHURRJPAISL-UHFFFAOYSA-N
XLogP3.38
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-aminophenyl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 89181325
1-[[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]methyl]cyclopropane-1-carboxylic acid
CID 70974926
3-(1H-imidazol-2-ylmethyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 70974631
3-[(2-methyl-1,3-oxazol-5-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one
CID 70975063
3-(2-pyrimidin-2-yloxyethyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3-benzotriazin-4-one
CID 70974548
tert-butyl 4-[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]piperidine-1-carboxylate
CID 70974610
4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylbutanoic acid
CID 56959158
6-phenyl-3-(2-pyrimidin-2-yloxyethyl)-1,2,3-benzotriazin-4-one
CID 141435932
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-(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-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 121349600
3-[2-(1H-indol-3-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
CID 176910401

Frequently Asked Questions

What is the IUPAC name of 3-but-3-ynyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-but-3-ynyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one (CID 89154320) is 3-but-3-ynyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-but-3-ynyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-but-3-ynyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is C#CCCn1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2c1=O.
What is the InChIKey of 3-but-3-ynyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
The InChIKey is MNHBHURRJPAISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2/c1-2-3-10-24-17(25)15-11-13(6-9-16(15)22-23-24)12-4-7-14(8-5-12)26-18(19,20)21/h1,4-9,11H,3,10H2.
What are the key properties of 3-but-3-ynyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one?
3-but-3-ynyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one has a molecular weight of 359.31 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-ynyl-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 89154320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).