2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(quinolin-8-ylmethylideneamino)acetamide

C25H19N7OS — CID 1364154

About 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(quinolin-8-ylmethylideneamino)acetamide

2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(quinolin-8-ylmethylideneamino)acetamide (PubChem CID 1364154) has the molecular formula C25H19N7OS and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(quinolin-8-ylmethylideneamino)acetamide.

Molecular Properties

• Compound Name: 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(quinolin-8-ylmethylideneamino)acetamide
• PubChem CID: 1364154
• Molecular Formula: C25H19N7OS
• Molecular Weight: 465.54 g/mol
• Exact Mass: 465.14
• IUPAC Name: 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(quinolin-8-ylmethylideneamino)acetamide
• SMILES: O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)NN=Cc1cccc2cccnc12
• InChI: InChI=1S/C25H19N7OS/c33-22(29-28-16-20-7-4-6-18-8-5-13-27-23(18)20)17-34-25-31-30-24(19-11-14-26-15-12-19)32(25)21-9-2-1-3-10-21/h1-16H,17H2,(H,29,33)
• InChIKey: DSPXQWDHWVOVNT-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 97.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.54
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(quinolin-8-ylmethylideneamino)acetamide?

The IUPAC name of 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(quinolin-8-ylmethylideneamino)acetamide (CID 1364154) is 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(quinolin-8-ylmethylideneamino)acetamide.

What is the SMILES notation for 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(quinolin-8-ylmethylideneamino)acetamide?

The canonical SMILES for 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(quinolin-8-ylmethylideneamino)acetamide is O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)NN=Cc1cccc2cccnc12.

What is the InChIKey of 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(quinolin-8-ylmethylideneamino)acetamide?

The InChIKey is DSPXQWDHWVOVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7OS/c33-22(29-28-16-20-7-4-6-18-8-5-13-27-23(18)20)17-34-25-31-30-24(19-11-14-26-15-12-19)32(25)21-9-2-1-3-10-21/h1-16H,17H2,(H,29,33).

What are the key properties of 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(quinolin-8-ylmethylideneamino)acetamide?

2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(quinolin-8-ylmethylideneamino)acetamide has a molecular weight of 465.54 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(quinolin-8-ylmethylideneamino)acetamide is sourced from PubChem (CID 1364154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).