N-(pyridazin-3-ylmethyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide

C20H18N8O — CID 162365843

About N-(pyridazin-3-ylmethyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide

N-(pyridazin-3-ylmethyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide (PubChem CID 162365843) has the molecular formula C20H18N8O and a molecular weight of 386.42 g/mol. Its IUPAC name is N-(pyridazin-3-ylmethyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide.

Molecular Properties

• Compound Name: N-(pyridazin-3-ylmethyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
• PubChem CID: 162365843
• Molecular Formula: C20H18N8O
• Molecular Weight: 386.42 g/mol
• Exact Mass: 386.16
• IUPAC Name: N-(pyridazin-3-ylmethyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
• SMILES: O=C(NCc1cccnn1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
• InChI: InChI=1S/C20H18N8O/c29-20(23-12-17-5-2-8-24-26-17)15-3-1-4-16(11-15)22-13-18-25-19(28-27-18)14-6-9-21-10-7-14/h1-11,22H,12-13H2,(H,23,29)(H,25,27,28)
• InChIKey: NHKVMOGCZLWZLH-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.42
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(pyridazin-3-ylmethyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?

The IUPAC name of N-(pyridazin-3-ylmethyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide (CID 162365843) is N-(pyridazin-3-ylmethyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide.

What is the SMILES notation for N-(pyridazin-3-ylmethyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?

The canonical SMILES for N-(pyridazin-3-ylmethyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide is O=C(NCc1cccnn1)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1.

What is the InChIKey of N-(pyridazin-3-ylmethyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?

The InChIKey is NHKVMOGCZLWZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O/c29-20(23-12-17-5-2-8-24-26-17)15-3-1-4-16(11-15)22-13-18-25-19(28-27-18)14-6-9-21-10-7-14/h1-11,22H,12-13H2,(H,23,29)(H,25,27,28).

What are the key properties of N-(pyridazin-3-ylmethyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide?

N-(pyridazin-3-ylmethyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide has a molecular weight of 386.42 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(pyridazin-3-ylmethyl)-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide is sourced from PubChem (CID 162365843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).