4-butoxy-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide

C23H23N5O2 — CID 7532442

IUPAC4-butoxy-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cccc(-c3ccc4nnc(C)n4n3)c2)cc1
InChIInChI=1S/C23H23N5O2/c1-3-4-14-30-20-10-8-17(9-11-20)23(29)24-19-7-5-6-18(15-19)21-12-13-22-26-25-16(2)28(22)27-21/h5-13,15H,3-4,14H2,1-2H3,(H,24,29)
InChIKeyBTJGFXGFLDKWFO-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.53
Rot. Bonds7

About 4-butoxy-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide

4-butoxy-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (PubChem CID 7532442) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-butoxy-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
PubChem CID7532442
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name4-butoxy-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cccc(-c3ccc4nnc(C)n4n3)c2)cc1
InChIInChI=1S/C23H23N5O2/c1-3-4-14-30-20-10-8-17(9-11-20)23(29)24-19-7-5-6-18(15-19)21-12-13-22-26-25-16(2)28(22)27-21/h5-13,15H,3-4,14H2,1-2H3,(H,24,29)
InChIKeyBTJGFXGFLDKWFO-UHFFFAOYSA-N
XLogP4.53
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]carbamoyl]benzoate
CID 121036330
4-fluoro-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 7532465
3-methyl-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 7532492
3-cyano-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 121036320
4-ethoxy-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16873395
4-butoxy-N-[3-(6-methoxypyridazin-3-yl)phenyl]benzamide
CID 41089364
2-ethoxy-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 7532509
N-[2-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]-2-oxoethyl]benzamide
CID 121036304
2-(3-ethoxyphenoxy)-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
CID 43971607
4-butoxy-N-[3-(7-methylimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide
CID 121055735
3,4-diethoxy-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16873297
N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,2-oxazole-5-carboxamide
CID 121036367

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The IUPAC name of 4-butoxy-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (CID 7532442) is 4-butoxy-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The canonical SMILES for 4-butoxy-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is CCCCOc1ccc(C(=O)Nc2cccc(-c3ccc4nnc(C)n4n3)c2)cc1.
What is the InChIKey of 4-butoxy-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The InChIKey is BTJGFXGFLDKWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-3-4-14-30-20-10-8-17(9-11-20)23(29)24-19-7-5-6-18(15-19)21-12-13-22-26-25-16(2)28(22)27-21/h5-13,15H,3-4,14H2,1-2H3,(H,24,29).
What are the key properties of 4-butoxy-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
4-butoxy-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide has a molecular weight of 401.47 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is sourced from PubChem (CID 7532442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).