[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea

C18H16N8O — CID 78153620

IUPAC[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea
SMILESCC(=NNC(N)=O)c1ccc2nnc(Cc3ccc4ncccc4c3)n2n1
InChIInChI=1S/C18H16N8O/c1-11(21-24-18(19)27)14-6-7-16-22-23-17(26(16)25-14)10-12-4-5-15-13(9-12)3-2-8-20-15/h2-9H,10H2,1H3,(H3,19,24,27)
InChIKeyHKYPKELFVJJHRM-UHFFFAOYSA-N
MW360.38 g/mol
LogP1.66
Rot. Bonds4

About [1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea

[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea (PubChem CID 78153620) has the molecular formula C18H16N8O and a molecular weight of 360.38 g/mol. Its IUPAC name is [1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea.

Molecular Properties

Compound Name[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea
PubChem CID78153620
Molecular FormulaC18H16N8O
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea
SMILESCC(=NNC(N)=O)c1ccc2nnc(Cc3ccc4ncccc4c3)n2n1
InChIInChI=1S/C18H16N8O/c1-11(21-24-18(19)27)14-6-7-16-22-23-17(26(16)25-14)10-12-4-5-15-13(9-12)3-2-8-20-15/h2-9H,10H2,1H3,(H3,19,24,27)
InChIKeyHKYPKELFVJJHRM-UHFFFAOYSA-N
XLogP1.66
TPSA123.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
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'}

Analyze [1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea with MolForge

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Related Compounds

(Z)-N-methoxy-1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethanimine
CID 86652039
2-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropan-1-ol
CID 76720055
3-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropane-1,2-diol
CID 76720074
(E)-1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[3-(trifluoromethyl)phenoxy]ethanimine
CID 58190597
N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzenesulfonamide
CID 24964451
2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide
CID 24779725
1-[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]imidazolidine-2,4-dione;1-[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]imidazolidin-2-one;N-[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]-2-morpholin-4-ylacetamide;[(E)-1-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea;1-methyl-1-[(E)-1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea;1-[(E)-1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]imidazolidine-2,4-dione;[(E)-1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea
CID 172917277
3-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzenesulfonamide
CID 24963387
6-[[6-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
CID 24965874
2-[(E)-1-[3-(quinolin-6-ylmethyl)imidazo[1,2-b]pyridazin-6-yl]ethylideneamino]oxyethanol
CID 58190478
6-[[6-[4-(4-methylsulfonylphenoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
CID 24968366
6-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]indol-2-one
CID 175976359

Frequently Asked Questions

What is the IUPAC name of [1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea?
The IUPAC name of [1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea (CID 78153620) is [1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea.
What is the SMILES notation for [1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea?
The canonical SMILES for [1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea is CC(=NNC(N)=O)c1ccc2nnc(Cc3ccc4ncccc4c3)n2n1.
What is the InChIKey of [1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea?
The InChIKey is HKYPKELFVJJHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8O/c1-11(21-24-18(19)27)14-6-7-16-22-23-17(26(16)25-14)10-12-4-5-15-13(9-12)3-2-8-20-15/h2-9H,10H2,1H3,(H3,19,24,27).
What are the key properties of [1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea?
[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea has a molecular weight of 360.38 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]urea is sourced from PubChem (CID 78153620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).