N-benzyl-1-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide

C26H27N7O2 — CID 118640263

IUPACN-benzyl-1-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESO=C(Cc1ccccc1)Nc1ccc(CCCCn2cc(C(=O)NCc3ccccc3)nn2)nn1
InChIInChI=1S/C26H27N7O2/c34-25(17-20-9-3-1-4-10-20)28-24-15-14-22(29-31-24)13-7-8-16-33-19-23(30-32-33)26(35)27-18-21-11-5-2-6-12-21/h1-6,9-12,14-15,19H,7-8,13,16-18H2,(H,27,35)(H,28,31,34)
InChIKeyOPWBHKCHXPSGLM-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.20
Rot. Bonds11

About N-benzyl-1-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide

N-benzyl-1-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 118640263) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-benzyl-1-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
PubChem CID118640263
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC NameN-benzyl-1-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESO=C(Cc1ccccc1)Nc1ccc(CCCCn2cc(C(=O)NCc3ccccc3)nn2)nn1
InChIInChI=1S/C26H27N7O2/c34-25(17-20-9-3-1-4-10-20)28-24-15-14-22(29-31-24)13-7-8-16-33-19-23(30-32-33)26(35)27-18-21-11-5-2-6-12-21/h1-6,9-12,14-15,19H,7-8,13,16-18H2,(H,27,35)(H,28,31,34)
InChIKeyOPWBHKCHXPSGLM-UHFFFAOYSA-N
XLogP3.20
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.20
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 N-benzyl-1-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (CID 118640263) is N-benzyl-1-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is O=C(Cc1ccccc1)Nc1ccc(CCCCn2cc(C(=O)NCc3ccccc3)nn2)nn1.
What is the InChIKey of N-benzyl-1-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The InChIKey is OPWBHKCHXPSGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c34-25(17-20-9-3-1-4-10-20)28-24-15-14-22(29-31-24)13-7-8-16-33-19-23(30-32-33)26(35)27-18-21-11-5-2-6-12-21/h1-6,9-12,14-15,19H,7-8,13,16-18H2,(H,27,35)(H,28,31,34).
What are the key properties of N-benzyl-1-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
N-benzyl-1-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 3.20, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).