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

C29H25N5OS — CID 6887748

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

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide (PubChem CID 6887748) has the molecular formula C29H25N5OS and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
• PubChem CID: 6887748
• Molecular Formula: C29H25N5OS
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.18
• IUPAC Name: 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
• SMILES: Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc4ccccc34)n2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C29H25N5OS/c1-20-10-14-23(15-11-20)28-32-33-29(34(28)25-16-12-21(2)13-17-25)36-19-27(35)31-30-18-24-8-5-7-22-6-3-4-9-26(22)24/h3-18H,19H2,1-2H3,(H,31,35)/b30-18+
• InChIKey: RDPHTPXMMVYGHS-UXHLAJHPSA-N
• XLogP: 5.95
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide?

The IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide (CID 6887748) is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide.

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

The canonical SMILES for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide is Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc4ccccc34)n2-c2ccc(C)cc2)cc1.

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

The InChIKey is RDPHTPXMMVYGHS-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H25N5OS/c1-20-10-14-23(15-11-20)28-32-33-29(34(28)25-16-12-21(2)13-17-25)36-19-27(35)31-30-18-24-8-5-7-22-6-3-4-9-26(22)24/h3-18H,19H2,1-2H3,(H,31,35)/b30-18+.

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

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide has a molecular weight of 491.62 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide is sourced from PubChem (CID 6887748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).