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

C15H17N6O+ — CID 6828905

IUPACN-[(4-propoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine
SMILESCCCOc1ccc(C=NNc2ccc3n[nH]c[n+]3n2)cc1
InChIInChI=1S/C15H16N6O/c1-2-9-22-13-5-3-12(4-6-13)10-16-18-14-7-8-15-19-17-11-21(15)20-14/h3-8,10-11H,2,9H2,1H3,(H,18,20)/p+1
InChIKeyZFWXLQFOPIICAL-UHFFFAOYSA-O
MW297.34 g/mol
LogP1.78
Rot. Bonds6

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

N-[(4-propoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine (PubChem CID 6828905) has the molecular formula C15H17N6O+ and a molecular weight of 297.34 g/mol. Its IUPAC name is N-[(4-propoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine.

Molecular Properties

Compound NameN-[(4-propoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine
PubChem CID6828905
Molecular FormulaC15H17N6O+
Molecular Weight297.34 g/mol
Exact Mass297.15
IUPAC NameN-[(4-propoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine
SMILESCCCOc1ccc(C=NNc2ccc3n[nH]c[n+]3n2)cc1
InChIInChI=1S/C15H16N6O/c1-2-9-22-13-5-3-12(4-6-13)10-16-18-14-7-8-15-19-17-11-21(15)20-14/h3-8,10-11H,2,9H2,1H3,(H,18,20)/p+1
InChIKeyZFWXLQFOPIICAL-UHFFFAOYSA-O
XLogP1.78
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.78
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

4-methyl-N-[(E)-(4-propoxyphenyl)methylideneamino]aniline
CID 110505467
N-[(E)-(4-propoxyphenyl)methylideneamino]aniline
CID 110337849
N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine
CID 19661995
N-[(4-butoxyphenyl)methylideneamino]-6-chloro-2-methylpyrimidin-4-amine
CID 2841999
4-propan-2-yl-2-[(2Z)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136788013
N-[(E)-(4-butoxyphenyl)methylideneamino]aniline
CID 110337210
2-[2-[(4-propoxyphenyl)methylidene]hydrazinyl]ethanol
CID 110839992
4-(4-methoxyphenyl)-N-[(Z)-(4-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110534560
[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
[(Z)-(4-propoxyphenyl)methylideneamino]urea
CID 9017412
4-propoxy-N-[(E)-(4-propoxyphenyl)methylideneamino]benzamide
CID 133169717
2-(4-methoxyphenoxy)-N-[(Z)-(4-propoxyphenyl)methylideneamino]acetamide
CID 9315962

Frequently Asked Questions

What is the IUPAC name of N-[(4-propoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine?
The IUPAC name of N-[(4-propoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine (CID 6828905) is N-[(4-propoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine.
What is the SMILES notation for N-[(4-propoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine?
The canonical SMILES for N-[(4-propoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine is CCCOc1ccc(C=NNc2ccc3n[nH]c[n+]3n2)cc1.
What is the InChIKey of N-[(4-propoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine?
The InChIKey is ZFWXLQFOPIICAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16N6O/c1-2-9-22-13-5-3-12(4-6-13)10-16-18-14-7-8-15-19-17-11-21(15)20-14/h3-8,10-11H,2,9H2,1H3,(H,18,20)/p+1.
What are the key properties of N-[(4-propoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine?
N-[(4-propoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine has a molecular weight of 297.34 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propoxyphenyl)methylideneamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-6-amine is sourced from PubChem (CID 6828905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).