3-(2-chloro-6-fluorophenyl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C25H18ClFN6O — CID 6229686

IUPAC3-(2-chloro-6-fluorophenyl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFc1cccc(Cl)c1-c1nnc2ccc(N/N=C\c3cccc(OCc4ccccc4)c3)nn12
InChIInChI=1S/C25H18ClFN6O/c26-20-10-5-11-21(27)24(20)25-31-30-23-13-12-22(32-33(23)25)29-28-15-18-8-4-9-19(14-18)34-16-17-6-2-1-3-7-17/h1-15H,16H2,(H,29,32)/b28-15-
InChIKeyFNABTIKINMWFMG-MBTHVWNTSA-N
MW472.91 g/mol
LogP5.61
Rot. Bonds7

About 3-(2-chloro-6-fluorophenyl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-(2-chloro-6-fluorophenyl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 6229686) has the molecular formula C25H18ClFN6O and a molecular weight of 472.91 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID6229686
Molecular FormulaC25H18ClFN6O
Molecular Weight472.91 g/mol
Exact Mass472.12
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFc1cccc(Cl)c1-c1nnc2ccc(N/N=C\c3cccc(OCc4ccccc4)c3)nn12
InChIInChI=1S/C25H18ClFN6O/c26-20-10-5-11-21(27)24(20)25-31-30-23-13-12-22(32-33(23)25)29-28-15-18-8-4-9-19(14-18)34-16-17-6-2-1-3-7-17/h1-15H,16H2,(H,29,32)/b28-15-
InChIKeyFNABTIKINMWFMG-MBTHVWNTSA-N
XLogP5.61
TPSA76.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.91
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3,5,6-tetrafluoro-N-[(3-phenylmethoxyphenyl)methylideneamino]aniline
CID 4643919
N-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]pyridin-2-amine
CID 110842530
N-[(E)-benzylideneamino]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 170856257
6-[(2E)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505715
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]methanamine
CID 110337182
N-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-phenylmethanamine
CID 110839693
2,4-dichloro-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6107942
N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-fluorobenzamide
CID 6046862
(3-phenylmethoxyphenyl)methylidenehydrazine
CID 23916805
N-[(E)-[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 110340711
1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7728948
N-(3,5-dichlorophenyl)-1-(3-phenylmethoxyphenyl)methanimine
CID 2197856

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 6229686) is 3-(2-chloro-6-fluorophenyl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Fc1cccc(Cl)c1-c1nnc2ccc(N/N=C\c3cccc(OCc4ccccc4)c3)nn12.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is FNABTIKINMWFMG-MBTHVWNTSA-N. The full InChI is InChI=1S/C25H18ClFN6O/c26-20-10-5-11-21(27)24(20)25-31-30-23-13-12-22(32-33(23)25)29-28-15-18-8-4-9-19(14-18)34-16-17-6-2-1-3-7-17/h1-15H,16H2,(H,29,32)/b28-15-.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-(2-chloro-6-fluorophenyl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 472.91 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 6229686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).