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

C20H20N6O3 — CID 76720074

IUPAC3-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropane-1,2-diol
SMILESCC(=NOCC(O)CO)c1ccc2nnc(Cc3ccc4ncccc4c3)n2n1
InChIInChI=1S/C20H20N6O3/c1-13(25-29-12-16(28)11-27)17-6-7-19-22-23-20(26(19)24-17)10-14-4-5-18-15(9-14)3-2-8-21-18/h2-9,16,27-28H,10-12H2,1H3
InChIKeyJDVIAABOVWMJTC-UHFFFAOYSA-N
MW392.42 g/mol
LogP1.36
Rot. Bonds7

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

3-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropane-1,2-diol (PubChem CID 76720074) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 3-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropane-1,2-diol.

Molecular Properties

Compound Name3-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropane-1,2-diol
PubChem CID76720074
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name3-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropane-1,2-diol
SMILESCC(=NOCC(O)CO)c1ccc2nnc(Cc3ccc4ncccc4c3)n2n1
InChIInChI=1S/C20H20N6O3/c1-13(25-29-12-16(28)11-27)17-6-7-19-22-23-20(26(19)24-17)10-14-4-5-18-15(9-14)3-2-8-21-18/h2-9,16,27-28H,10-12H2,1H3
InChIKeyJDVIAABOVWMJTC-UHFFFAOYSA-N
XLogP1.36
TPSA118.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropane-1,2-diol?
The IUPAC name of 3-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropane-1,2-diol (CID 76720074) is 3-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropane-1,2-diol.
What is the SMILES notation for 3-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropane-1,2-diol?
The canonical SMILES for 3-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropane-1,2-diol is CC(=NOCC(O)CO)c1ccc2nnc(Cc3ccc4ncccc4c3)n2n1.
What is the InChIKey of 3-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropane-1,2-diol?
The InChIKey is JDVIAABOVWMJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-13(25-29-12-16(28)11-27)17-6-7-19-22-23-20(26(19)24-17)10-14-4-5-18-15(9-14)3-2-8-21-18/h2-9,16,27-28H,10-12H2,1H3.
What are the key properties of 3-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropane-1,2-diol?
3-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropane-1,2-diol has a molecular weight of 392.42 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]ethylideneamino]oxypropane-1,2-diol is sourced from PubChem (CID 76720074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).