N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine

C19H17N6O+ — CID 19661995

IUPACN-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine
SMILESC(=N/Nc1ccc2n[nH]c[n+]2n1)\c1ccccc1OCc1ccccc1
InChIInChI=1S/C19H16N6O/c1-2-6-15(7-3-1)13-26-17-9-5-4-8-16(17)12-20-22-18-10-11-19-23-21-14-25(19)24-18/h1-12,14H,13H2,(H,22,24)/p+1/b20-12+
InChIKeyFFZHEHXMFSSXOV-UDWIEESQSA-O
MW345.39 g/mol
LogP2.57
Rot. Bonds6

About N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine

N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine (PubChem CID 19661995) has the molecular formula C19H17N6O+ and a molecular weight of 345.39 g/mol. Its IUPAC name is N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine.

Molecular Properties

Compound NameN-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine
PubChem CID19661995
Molecular FormulaC19H17N6O+
Molecular Weight345.39 g/mol
Exact Mass345.15
IUPAC NameN-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine
SMILESC(=N/Nc1ccc2n[nH]c[n+]2n1)\c1ccccc1OCc1ccccc1
InChIInChI=1S/C19H16N6O/c1-2-6-15(7-3-1)13-26-17-9-5-4-8-16(17)12-20-22-18-10-11-19-23-21-14-25(19)24-18/h1-12,14H,13H2,(H,22,24)/p+1/b20-12+
InChIKeyFFZHEHXMFSSXOV-UDWIEESQSA-O
XLogP2.57
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]aniline
CID 110337114
5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110337104
1-phenyl-N-[(2-phenylmethoxyphenyl)methylideneamino]methanamine
CID 110839709
6-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-2-one
CID 1391139
N-[(4-propoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine
CID 6828905
N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]aniline
CID 110338538
N-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]aniline
CID 110339561
2,3,4,5,6-pentafluoro-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 5080899
3-chloro-N-[(2-phenylmethoxyphenyl)methylideneamino]aniline
CID 78597661
3-bromo-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]aniline
CID 19655678
N-[[2-(2-phenylethoxy)phenyl]methylideneamino]aniline
CID 169382893
(2-phenylmethoxyphenyl)methylidenehydrazine
CID 78678885

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine?
The IUPAC name of N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine (CID 19661995) is N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine.
What is the SMILES notation for N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine?
The canonical SMILES for N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine is C(=N/Nc1ccc2n[nH]c[n+]2n1)\c1ccccc1OCc1ccccc1.
What is the InChIKey of N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine?
The InChIKey is FFZHEHXMFSSXOV-UDWIEESQSA-O. The full InChI is InChI=1S/C19H16N6O/c1-2-6-15(7-3-1)13-26-17-9-5-4-8-16(17)12-20-22-18-10-11-19-23-21-14-25(19)24-18/h1-12,14H,13H2,(H,22,24)/p+1/b20-12+.
What are the key properties of N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine?
N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine has a molecular weight of 345.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine is sourced from PubChem (CID 19661995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).