N-benzyl-6-[4-[4-(methylcarbamoyl)triazol-1-yl]butyl]pyridazine-3-carboxamide

C20H23N7O2 — CID 155523767

IUPACN-benzyl-6-[4-[4-(methylcarbamoyl)triazol-1-yl]butyl]pyridazine-3-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(C(=O)NCc3ccccc3)nn2)nn1
InChIInChI=1S/C20H23N7O2/c1-21-19(28)18-14-27(26-25-18)12-6-5-9-16-10-11-17(24-23-16)20(29)22-13-15-7-3-2-4-8-15/h2-4,7-8,10-11,14H,5-6,9,12-13H2,1H3,(H,21,28)(H,22,29)
InChIKeyFJIYMPFZLWOPHO-UHFFFAOYSA-N
MW393.45 g/mol
LogP1.38
Rot. Bonds9

About N-benzyl-6-[4-[4-(methylcarbamoyl)triazol-1-yl]butyl]pyridazine-3-carboxamide

N-benzyl-6-[4-[4-(methylcarbamoyl)triazol-1-yl]butyl]pyridazine-3-carboxamide (PubChem CID 155523767) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-benzyl-6-[4-[4-(methylcarbamoyl)triazol-1-yl]butyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-[4-[4-(methylcarbamoyl)triazol-1-yl]butyl]pyridazine-3-carboxamide
PubChem CID155523767
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC NameN-benzyl-6-[4-[4-(methylcarbamoyl)triazol-1-yl]butyl]pyridazine-3-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(C(=O)NCc3ccccc3)nn2)nn1
InChIInChI=1S/C20H23N7O2/c1-21-19(28)18-14-27(26-25-18)12-6-5-9-16-10-11-17(24-23-16)20(29)22-13-15-7-3-2-4-8-15/h2-4,7-8,10-11,14H,5-6,9,12-13H2,1H3,(H,21,28)(H,22,29)
InChIKeyFJIYMPFZLWOPHO-UHFFFAOYSA-N
XLogP1.38
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 51.38
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-6-[4-[4-(methylcarbamoyl)triazol-1-yl]butyl]pyridazine-3-carboxamide?
The IUPAC name of N-benzyl-6-[4-[4-(methylcarbamoyl)triazol-1-yl]butyl]pyridazine-3-carboxamide (CID 155523767) is N-benzyl-6-[4-[4-(methylcarbamoyl)triazol-1-yl]butyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-benzyl-6-[4-[4-(methylcarbamoyl)triazol-1-yl]butyl]pyridazine-3-carboxamide?
The canonical SMILES for N-benzyl-6-[4-[4-(methylcarbamoyl)triazol-1-yl]butyl]pyridazine-3-carboxamide is CNC(=O)c1cn(CCCCc2ccc(C(=O)NCc3ccccc3)nn2)nn1.
What is the InChIKey of N-benzyl-6-[4-[4-(methylcarbamoyl)triazol-1-yl]butyl]pyridazine-3-carboxamide?
The InChIKey is FJIYMPFZLWOPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-21-19(28)18-14-27(26-25-18)12-6-5-9-16-10-11-17(24-23-16)20(29)22-13-15-7-3-2-4-8-15/h2-4,7-8,10-11,14H,5-6,9,12-13H2,1H3,(H,21,28)(H,22,29).
What are the key properties of N-benzyl-6-[4-[4-(methylcarbamoyl)triazol-1-yl]butyl]pyridazine-3-carboxamide?
N-benzyl-6-[4-[4-(methylcarbamoyl)triazol-1-yl]butyl]pyridazine-3-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 1.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[4-[4-(methylcarbamoyl)triazol-1-yl]butyl]pyridazine-3-carboxamide is sourced from PubChem (CID 155523767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).