1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C21H22F3N7O3 — CID 118640564

IUPAC1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESCC(=O)Nc1ccc(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C21H22F3N7O3/c1-14(32)26-19-9-8-16(27-29-19)6-2-3-10-31-13-18(28-30-31)20(33)25-12-15-5-4-7-17(11-15)34-21(22,23)24/h4-5,7-9,11,13H,2-3,6,10,12H2,1H3,(H,25,33)(H,26,29,32)
InChIKeyNYKKLSBWVZIXGB-UHFFFAOYSA-N
MW477.45 g/mol
LogP2.88
Rot. Bonds10

About 1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118640564) has the molecular formula C21H22F3N7O3 and a molecular weight of 477.45 g/mol. Its IUPAC name is 1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
PubChem CID118640564
Molecular FormulaC21H22F3N7O3
Molecular Weight477.45 g/mol
Exact Mass477.17
IUPAC Name1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESCC(=O)Nc1ccc(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C21H22F3N7O3/c1-14(32)26-19-9-8-16(27-29-19)6-2-3-10-31-13-18(28-30-31)20(33)25-12-15-5-4-7-17(11-15)34-21(22,23)24/h4-5,7-9,11,13H,2-3,6,10,12H2,1H3,(H,25,33)(H,26,29,32)
InChIKeyNYKKLSBWVZIXGB-UHFFFAOYSA-N
XLogP2.88
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118640564) is 1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is CC(=O)Nc1ccc(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1.
What is the InChIKey of 1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is NYKKLSBWVZIXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O3/c1-14(32)26-19-9-8-16(27-29-19)6-2-3-10-31-13-18(28-30-31)20(33)25-12-15-5-4-7-17(11-15)34-21(22,23)24/h4-5,7-9,11,13H,2-3,6,10,12H2,1H3,(H,25,33)(H,26,29,32).
What are the key properties of 1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 477.45 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118640564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).