3-chloro-N-[2-[6-(3-propan-2-yloxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

C20H25ClN6O2 — CID 43957589

IUPAC3-chloro-N-[2-[6-(3-propan-2-yloxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESCC(C)OCCCNc1ccc2nnc(CCNC(=O)c3cccc(Cl)c3)n2n1
InChIInChI=1S/C20H25ClN6O2/c1-14(2)29-12-4-10-22-17-7-8-18-24-25-19(27(18)26-17)9-11-23-20(28)15-5-3-6-16(21)13-15/h3,5-8,13-14H,4,9-12H2,1-2H3,(H,22,26)(H,23,28)
InChIKeyJXWVJYMXPNBHIH-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.98
Rot. Bonds10

About 3-chloro-N-[2-[6-(3-propan-2-yloxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

3-chloro-N-[2-[6-(3-propan-2-yloxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 43957589) has the molecular formula C20H25ClN6O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 3-chloro-N-[2-[6-(3-propan-2-yloxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[6-(3-propan-2-yloxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
PubChem CID43957589
Molecular FormulaC20H25ClN6O2
Molecular Weight416.91 g/mol
Exact Mass416.17
IUPAC Name3-chloro-N-[2-[6-(3-propan-2-yloxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESCC(C)OCCCNc1ccc2nnc(CCNC(=O)c3cccc(Cl)c3)n2n1
InChIInChI=1S/C20H25ClN6O2/c1-14(2)29-12-4-10-22-17-7-8-18-24-25-19(27(18)26-17)9-11-23-20(28)15-5-3-6-16(21)13-15/h3,5-8,13-14H,4,9-12H2,1-2H3,(H,22,26)(H,23,28)
InChIKeyJXWVJYMXPNBHIH-UHFFFAOYSA-N
XLogP2.98
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[6-(3-propan-2-yloxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[6-(3-propan-2-yloxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 43957589) is 3-chloro-N-[2-[6-(3-propan-2-yloxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[6-(3-propan-2-yloxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[6-(3-propan-2-yloxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is CC(C)OCCCNc1ccc2nnc(CCNC(=O)c3cccc(Cl)c3)n2n1.
What is the InChIKey of 3-chloro-N-[2-[6-(3-propan-2-yloxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The InChIKey is JXWVJYMXPNBHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O2/c1-14(2)29-12-4-10-22-17-7-8-18-24-25-19(27(18)26-17)9-11-23-20(28)15-5-3-6-16(21)13-15/h3,5-8,13-14H,4,9-12H2,1-2H3,(H,22,26)(H,23,28).
What are the key properties of 3-chloro-N-[2-[6-(3-propan-2-yloxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
3-chloro-N-[2-[6-(3-propan-2-yloxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 416.91 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[6-(3-propan-2-yloxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 43957589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).