3-[C-(benzotriazol-1-yl)-N-phenylcarbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

C24H15F3N6O — CID 59436266

IUPAC3-[C-(benzotriazol-1-yl)-N-phenylcarbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(C(F)(F)F)c2)nc1/C(=N\c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C24H15F3N6O/c25-24(26,27)16-7-6-10-18(15-16)32-14-13-21(34)22(30-32)23(28-17-8-2-1-3-9-17)33-20-12-5-4-11-19(20)29-31-33/h1-15H/b28-23+
InChIKeyZGWLXOCCIVHFSR-WEMUOSSPSA-N
MW460.42 g/mol
LogP4.62
Rot. Bonds3

About 3-[C-(benzotriazol-1-yl)-N-phenylcarbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

3-[C-(benzotriazol-1-yl)-N-phenylcarbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 59436266) has the molecular formula C24H15F3N6O and a molecular weight of 460.42 g/mol. Its IUPAC name is 3-[C-(benzotriazol-1-yl)-N-phenylcarbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(benzotriazol-1-yl)-N-phenylcarbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID59436266
Molecular FormulaC24H15F3N6O
Molecular Weight460.42 g/mol
Exact Mass460.13
IUPAC Name3-[C-(benzotriazol-1-yl)-N-phenylcarbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESO=c1ccn(-c2cccc(C(F)(F)F)c2)nc1/C(=N\c1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C24H15F3N6O/c25-24(26,27)16-7-6-10-18(15-16)32-14-13-21(34)22(30-32)23(28-17-8-2-1-3-9-17)33-20-12-5-4-11-19(20)29-31-33/h1-15H/b28-23+
InChIKeyZGWLXOCCIVHFSR-WEMUOSSPSA-N
XLogP4.62
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 59436157
3-(1-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 1479691
3-[C-(2-aminoethenyl)-N-(4-chlorophenyl)carbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 173483429
N-(dimethylaminomethylidene)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 59436171
3-ethynyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 58072339
3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 46219819
4-oxo-1-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
CID 63951618
3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 1479697
3-(2-benzylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 58072397
5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
CID 58072379
3-[2-(3-methylphenyl)pyrazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 66710696
(1R)-1-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol
CID 129393829

Frequently Asked Questions

What is the IUPAC name of 3-[C-(benzotriazol-1-yl)-N-phenylcarbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-[C-(benzotriazol-1-yl)-N-phenylcarbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 59436266) is 3-[C-(benzotriazol-1-yl)-N-phenylcarbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[C-(benzotriazol-1-yl)-N-phenylcarbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[C-(benzotriazol-1-yl)-N-phenylcarbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is O=c1ccn(-c2cccc(C(F)(F)F)c2)nc1/C(=N\c1ccccc1)n1nnc2ccccc21.
What is the InChIKey of 3-[C-(benzotriazol-1-yl)-N-phenylcarbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is ZGWLXOCCIVHFSR-WEMUOSSPSA-N. The full InChI is InChI=1S/C24H15F3N6O/c25-24(26,27)16-7-6-10-18(15-16)32-14-13-21(34)22(30-32)23(28-17-8-2-1-3-9-17)33-20-12-5-4-11-19(20)29-31-33/h1-15H/b28-23+.
What are the key properties of 3-[C-(benzotriazol-1-yl)-N-phenylcarbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
3-[C-(benzotriazol-1-yl)-N-phenylcarbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 460.42 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(benzotriazol-1-yl)-N-phenylcarbonimidoyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 59436266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).