N-benzyl-1-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide

C27H27N7O — CID 118620719

IUPACN-benzyl-1-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1cn(CCCCc2cc3cc(Cc4ccccc4)[nH]c3nn2)nn1
InChIInChI=1S/C27H27N7O/c35-27(28-18-21-11-5-2-6-12-21)25-19-34(33-31-25)14-8-7-13-23-16-22-17-24(29-26(22)32-30-23)15-20-9-3-1-4-10-20/h1-6,9-12,16-17,19H,7-8,13-15,18H2,(H,28,35)(H,29,32)
InChIKeyDAQXMSYRIRRRNL-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.09
Rot. Bonds10

About N-benzyl-1-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide

N-benzyl-1-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide (PubChem CID 118620719) has the molecular formula C27H27N7O and a molecular weight of 465.56 g/mol. Its IUPAC name is N-benzyl-1-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide
PubChem CID118620719
Molecular FormulaC27H27N7O
Molecular Weight465.56 g/mol
Exact Mass465.23
IUPAC NameN-benzyl-1-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1cn(CCCCc2cc3cc(Cc4ccccc4)[nH]c3nn2)nn1
InChIInChI=1S/C27H27N7O/c35-27(28-18-21-11-5-2-6-12-21)25-19-34(33-31-25)14-8-7-13-23-16-22-17-24(29-26(22)32-30-23)15-20-9-3-1-4-10-20/h1-6,9-12,16-17,19H,7-8,13-15,18H2,(H,28,35)(H,29,32)
InChIKeyDAQXMSYRIRRRNL-UHFFFAOYSA-N
XLogP4.09
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide (CID 118620719) is N-benzyl-1-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide is O=C(NCc1ccccc1)c1cn(CCCCc2cc3cc(Cc4ccccc4)[nH]c3nn2)nn1.
What is the InChIKey of N-benzyl-1-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide?
The InChIKey is DAQXMSYRIRRRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O/c35-27(28-18-21-11-5-2-6-12-21)25-19-34(33-31-25)14-8-7-13-23-16-22-17-24(29-26(22)32-30-23)15-20-9-3-1-4-10-20/h1-6,9-12,16-17,19H,7-8,13-15,18H2,(H,28,35)(H,29,32).
What are the key properties of N-benzyl-1-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide?
N-benzyl-1-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide is sourced from PubChem (CID 118620719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).