2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide

C27H27N5O4S — CID 136757698

About 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 136757698) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
• PubChem CID: 136757698
• Molecular Formula: C27H27N5O4S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.18
• IUPAC Name: 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
• SMILES: COc1cc(/C=N\NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)cc(OC)c1O
• InChI: InChI=1S/C27H27N5O4S/c1-17-5-9-20(10-6-17)26-30-31-27(32(26)21-11-7-18(2)8-12-21)37-16-24(33)29-28-15-19-13-22(35-3)25(34)23(14-19)36-4/h5-15,34H,16H2,1-4H3,(H,29,33)/b28-15-
• InChIKey: YBOLBIKGCLCVNP-MBTHVWNTSA-N
• XLogP: 4.52
• TPSA: 110.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide (CID 136757698) is 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N\NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)cc(OC)c1O.

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

The InChIKey is YBOLBIKGCLCVNP-MBTHVWNTSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-17-5-9-20(10-6-17)26-30-31-27(32(26)21-11-7-18(2)8-12-21)37-16-24(33)29-28-15-19-13-22(35-3)25(34)23(14-19)36-4/h5-15,34H,16H2,1-4H3,(H,29,33)/b28-15-.

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

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 517.61 g/mol, XLogP of 4.52, 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-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136757698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).