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

C25H21Br2N5O4S — CID 3557254

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

2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 3557254) has the molecular formula C25H21Br2N5O4S and a molecular weight of 647.35 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
• PubChem CID: 3557254
• Molecular Formula: C25H21Br2N5O4S
• Molecular Weight: 647.35 g/mol
• Exact Mass: 644.97
• IUPAC Name: 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)NN=Cc3cc(Br)cc(Br)c3O)n2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C25H21Br2N5O4S/c1-35-19-7-3-15(4-8-19)24-30-31-25(32(24)18-5-9-20(36-2)10-6-18)37-14-22(33)29-28-13-16-11-17(26)12-21(27)23(16)34/h3-13,34H,14H2,1-2H3,(H,29,33)
• InChIKey: JIZHRJVBBLBTKA-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 110.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.35
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (CID 3557254) is 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is COc1ccc(-c2nnc(SCC(=O)NN=Cc3cc(Br)cc(Br)c3O)n2-c2ccc(OC)cc2)cc1.

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

The InChIKey is JIZHRJVBBLBTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Br2N5O4S/c1-35-19-7-3-15(4-8-19)24-30-31-25(32(24)18-5-9-20(36-2)10-6-18)37-14-22(33)29-28-13-16-11-17(26)12-21(27)23(16)34/h3-13,34H,14H2,1-2H3,(H,29,33).

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

2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 647.35 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 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-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 3557254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).