2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide

C29H24N6OS — CID 4501463

About 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide

2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide (PubChem CID 4501463) has the molecular formula C29H24N6OS and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide
• PubChem CID: 4501463
• Molecular Formula: C29H24N6OS
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.17
• IUPAC Name: 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide
• SMILES: Cc1ccc(-n2c(SCC(=O)NN=Cc3ccc(-c4ccccc4)cc3)nnc2-c2ccncc2)cc1
• InChI: InChI=1S/C29H24N6OS/c1-21-7-13-26(14-8-21)35-28(25-15-17-30-18-16-25)33-34-29(35)37-20-27(36)32-31-19-22-9-11-24(12-10-22)23-5-3-2-4-6-23/h2-19H,20H2,1H3,(H,32,36)
• InChIKey: CBRILNFEJHDIEB-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 85.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide (CID 4501463) is 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide is Cc1ccc(-n2c(SCC(=O)NN=Cc3ccc(-c4ccccc4)cc3)nnc2-c2ccncc2)cc1.

What is the InChIKey of 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide?

The InChIKey is CBRILNFEJHDIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6OS/c1-21-7-13-26(14-8-21)35-28(25-15-17-30-18-16-25)33-34-29(35)37-20-27(36)32-31-19-22-9-11-24(12-10-22)23-5-3-2-4-6-23/h2-19H,20H2,1H3,(H,32,36).

What are the key properties of 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide?

2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide has a molecular weight of 504.62 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 4501463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).