5-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]furan-2-carbaldehyde

C21H13N5O2 — CID 169335117

IUPAC5-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2cccc(-c3ccc4nnc(-c5ccncc5)n4n3)c2)o1
InChIInChI=1S/C21H13N5O2/c27-13-17-4-6-19(28-17)16-3-1-2-15(12-16)18-5-7-20-23-24-21(26(20)25-18)14-8-10-22-11-9-14/h1-13H
InChIKeyOMAUROCPRLJVLE-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.93
Rot. Bonds4

About 5-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]furan-2-carbaldehyde

5-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]furan-2-carbaldehyde (PubChem CID 169335117) has the molecular formula C21H13N5O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 5-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]furan-2-carbaldehyde
PubChem CID169335117
Molecular FormulaC21H13N5O2
Molecular Weight367.37 g/mol
Exact Mass367.11
IUPAC Name5-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2cccc(-c3ccc4nnc(-c5ccncc5)n4n3)c2)o1
InChIInChI=1S/C21H13N5O2/c27-13-17-4-6-19(28-17)16-3-1-2-15(12-16)18-5-7-20-23-24-21(26(20)25-18)14-8-10-22-11-9-14/h1-13H
InChIKeyOMAUROCPRLJVLE-UHFFFAOYSA-N
XLogP3.93
TPSA86.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]isoindole-1,3-dione
CID 168518993
N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]ethanesulfonamide
CID 7524258
6-oxo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyran-3-carboxamide
CID 121036477
3-methyl-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide
CID 7532699
2-chloro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16873265
4-bromo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16873318
5-[3-(6-iodoimidazo[1,2-a]pyridin-2-yl)phenyl]furan-2-carbaldehyde
CID 169335680
N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]oxolane-2-carboxamide
CID 43971585
N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyridine-3-sulfonamide
CID 16873759
2,4,5-trimethyl-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 16873736
5-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]furan-2-carbaldehyde
CID 169335271
3-chloro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 16821350

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]furan-2-carbaldehyde?
The IUPAC name of 5-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]furan-2-carbaldehyde (CID 169335117) is 5-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]furan-2-carbaldehyde is O=Cc1ccc(-c2cccc(-c3ccc4nnc(-c5ccncc5)n4n3)c2)o1.
What is the InChIKey of 5-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]furan-2-carbaldehyde?
The InChIKey is OMAUROCPRLJVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O2/c27-13-17-4-6-19(28-17)16-3-1-2-15(12-16)18-5-7-20-23-24-21(26(20)25-18)14-8-10-22-11-9-14/h1-13H.
What are the key properties of 5-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]furan-2-carbaldehyde?
5-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]furan-2-carbaldehyde has a molecular weight of 367.37 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]furan-2-carbaldehyde is sourced from PubChem (CID 169335117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).