N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide

C27H18N6O — CID 16873455

About N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide

N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide (PubChem CID 16873455) has the molecular formula C27H18N6O and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide
• PubChem CID: 16873455
• Molecular Formula: C27H18N6O
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.15
• IUPAC Name: N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide
• SMILES: O=C(Nc1cccc(-c2ccc3nnc(-c4ccccn4)n3n2)c1)c1ccc2ccccc2c1
• InChI: InChI=1S/C27H18N6O/c34-27(21-12-11-18-6-1-2-7-19(18)16-21)29-22-9-5-8-20(17-22)23-13-14-25-30-31-26(33(25)32-23)24-10-3-4-15-28-24/h1-17H,(H,29,34)
• InChIKey: NNHMJLIUJURBEQ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 85.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide?

The IUPAC name of N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide (CID 16873455) is N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide?

The canonical SMILES for N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide is O=C(Nc1cccc(-c2ccc3nnc(-c4ccccn4)n3n2)c1)c1ccc2ccccc2c1.

What is the InChIKey of N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide?

The InChIKey is NNHMJLIUJURBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N6O/c34-27(21-12-11-18-6-1-2-7-19(18)16-21)29-22-9-5-8-20(17-22)23-13-14-25-30-31-26(33(25)32-23)24-10-3-4-15-28-24/h1-17H,(H,29,34).

What are the key properties of N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide?

N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide has a molecular weight of 442.48 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 16873455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).