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

C26H17N5OS — CID 16872897

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

N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide (PubChem CID 16872897) has the molecular formula C26H17N5OS and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide
• PubChem CID: 16872897
• Molecular Formula: C26H17N5OS
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.12
• IUPAC Name: N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide
• SMILES: O=C(Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1)c1ccc2ccccc2c1
• InChI: InChI=1S/C26H17N5OS/c32-26(20-11-10-17-5-1-2-6-18(17)15-20)27-21-8-3-7-19(16-21)22-12-13-24-28-29-25(31(24)30-22)23-9-4-14-33-23/h1-16H,(H,27,32)
• InChIKey: XWQFPDQBPGYJRP-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide (CID 16872897) is N-[3-(3-thiophen-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-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide?

The canonical SMILES for N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide is O=C(Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1)c1ccc2ccccc2c1.

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

The InChIKey is XWQFPDQBPGYJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N5OS/c32-26(20-11-10-17-5-1-2-6-18(17)15-20)27-21-8-3-7-19(16-21)22-12-13-24-28-29-25(31(24)30-22)23-9-4-14-33-23/h1-16H,(H,27,32).

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

N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 16872897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).