2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide

C27H27N5O4S — CID 1419224

About 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide

2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide (PubChem CID 1419224) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide
• PubChem CID: 1419224
• Molecular Formula: C27H27N5O4S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.18
• IUPAC Name: 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide
• SMILES: CCOc1ccc(C=NNC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C27H27N5O4S/c1-4-36-24-11-5-19(6-12-24)17-28-29-25(33)18-37-27-31-30-26(20-7-13-22(34-2)14-8-20)32(27)21-9-15-23(35-3)16-10-21/h5-17H,4,18H2,1-3H3,(H,29,33)
• InChIKey: SNOZTMNOPOIVPR-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 99.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(4-ethoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide (CID 1419224) is 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide is CCOc1ccc(C=NNC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(OC)cc2)cc1.

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

The InChIKey is SNOZTMNOPOIVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-4-36-24-11-5-19(6-12-24)17-28-29-25(33)18-37-27-31-30-26(20-7-13-22(34-2)14-8-20)32(27)21-9-15-23(35-3)16-10-21/h5-17H,4,18H2,1-3H3,(H,29,33).

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

2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide has a molecular weight of 517.61 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(4-ethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 1419224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).