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

C33H31N5O5S — CID 3993308

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

2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 3993308) has the molecular formula C33H31N5O5S and a molecular weight of 609.71 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
• PubChem CID: 3993308
• Molecular Formula: C33H31N5O5S
• Molecular Weight: 609.71 g/mol
• Exact Mass: 609.20
• IUPAC Name: 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)NN=Cc3ccc(OCc4ccccc4)c(OC)c3)n2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C33H31N5O5S/c1-40-27-14-10-25(11-15-27)32-36-37-33(38(32)26-12-16-28(41-2)17-13-26)44-22-31(39)35-34-20-24-9-18-29(30(19-24)42-3)43-21-23-7-5-4-6-8-23/h4-20H,21-22H2,1-3H3,(H,35,39)
• InChIKey: KMOQCOBECNIZKK-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 109.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.71
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide (CID 3993308) is 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide is COc1ccc(-c2nnc(SCC(=O)NN=Cc3ccc(OCc4ccccc4)c(OC)c3)n2-c2ccc(OC)cc2)cc1.

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

The InChIKey is KMOQCOBECNIZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O5S/c1-40-27-14-10-25(11-15-27)32-36-37-33(38(32)26-12-16-28(41-2)17-13-26)44-22-31(39)35-34-20-24-9-18-29(30(19-24)42-3)43-21-23-7-5-4-6-8-23/h4-20H,21-22H2,1-3H3,(H,35,39).

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

2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 609.71 g/mol, XLogP of 5.78, 13 rotatable bonds, 1 hydrogen bond donors, and 10 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-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 3993308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).