2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-naphthalen-2-ylethylideneamino]acetamide

C30H27N5O3S — CID 6292027

About 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-naphthalen-2-ylethylideneamino]acetamide

2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-naphthalen-2-ylethylideneamino]acetamide (PubChem CID 6292027) has the molecular formula C30H27N5O3S and a molecular weight of 537.65 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-naphthalen-2-ylethylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-naphthalen-2-ylethylideneamino]acetamide
• PubChem CID: 6292027
• Molecular Formula: C30H27N5O3S
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.18
• IUPAC Name: 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-naphthalen-2-ylethylideneamino]acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)N/N=C(/C)c3ccc4ccccc4c3)n2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C30H27N5O3S/c1-20(23-9-8-21-6-4-5-7-24(21)18-23)31-32-28(36)19-39-30-34-33-29(22-10-14-26(37-2)15-11-22)35(30)25-12-16-27(38-3)17-13-25/h4-18H,19H2,1-3H3,(H,32,36)/b31-20-
• InChIKey: GIYZQFBUIWKLQQ-GTWSWNCMSA-N
• XLogP: 5.74
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	5.74
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-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-naphthalen-2-ylethylideneamino]acetamide?

The IUPAC name of 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-naphthalen-2-ylethylideneamino]acetamide (CID 6292027) is 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-naphthalen-2-ylethylideneamino]acetamide.

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

The canonical SMILES for 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-naphthalen-2-ylethylideneamino]acetamide is COc1ccc(-c2nnc(SCC(=O)N/N=C(/C)c3ccc4ccccc4c3)n2-c2ccc(OC)cc2)cc1.

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

The InChIKey is GIYZQFBUIWKLQQ-GTWSWNCMSA-N. The full InChI is InChI=1S/C30H27N5O3S/c1-20(23-9-8-21-6-4-5-7-24(21)18-23)31-32-28(36)19-39-30-34-33-29(22-10-14-26(37-2)15-11-22)35(30)25-12-16-27(38-3)17-13-25/h4-18H,19H2,1-3H3,(H,32,36)/b31-20-.

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

2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-naphthalen-2-ylethylideneamino]acetamide has a molecular weight of 537.65 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-naphthalen-2-ylethylideneamino]acetamide is sourced from PubChem (CID 6292027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).