2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide

C28H23N5O2S — CID 6864465

About 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide

2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide (PubChem CID 6864465) has the molecular formula C28H23N5O2S and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
• PubChem CID: 6864465
• Molecular Formula: C28H23N5O2S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.16
• IUPAC Name: 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc4ccccc34)n2-c2ccccc2)cc1
• InChI: InChI=1S/C28H23N5O2S/c1-35-24-16-14-21(15-17-24)27-31-32-28(33(27)23-11-3-2-4-12-23)36-19-26(34)30-29-18-22-10-7-9-20-8-5-6-13-25(20)22/h2-18H,19H2,1H3,(H,30,34)/b29-18+
• InChIKey: LDIWPVJWYQZSNX-RDRPBHBLSA-N
• XLogP: 5.34
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	5.34
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-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide (CID 6864465) is 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide is COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc4ccccc34)n2-c2ccccc2)cc1.

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

The InChIKey is LDIWPVJWYQZSNX-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H23N5O2S/c1-35-24-16-14-21(15-17-24)27-31-32-28(33(27)23-11-3-2-4-12-23)36-19-26(34)30-29-18-22-10-7-9-20-8-5-6-13-25(20)22/h2-18H,19H2,1H3,(H,30,34)/b29-18+.

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

2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide has a molecular weight of 493.59 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide is sourced from PubChem (CID 6864465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).