2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide

C31H26ClN5O3S — CID 6868409

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

2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 6868409) has the molecular formula C31H26ClN5O3S and a molecular weight of 584.10 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
• PubChem CID: 6868409
• Molecular Formula: C31H26ClN5O3S
• Molecular Weight: 584.10 g/mol
• Exact Mass: 583.14
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
• SMILES: COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)ccc1OCc1ccccc1
• InChI: InChI=1S/C31H26ClN5O3S/c1-39-28-18-23(12-17-27(28)40-20-22-8-4-2-5-9-22)19-33-34-29(38)21-41-31-36-35-30(24-10-6-3-7-11-24)37(31)26-15-13-25(32)14-16-26/h2-19H,20-21H2,1H3,(H,34,38)/b33-19+
• InChIKey: RYKWJCOLUFKXEL-HNSNBQBZSA-N
• XLogP: 6.42
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.10
LogP ≤ 5	6.42
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-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide (CID 6868409) is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)ccc1OCc1ccccc1.

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

The InChIKey is RYKWJCOLUFKXEL-HNSNBQBZSA-N. The full InChI is InChI=1S/C31H26ClN5O3S/c1-39-28-18-23(12-17-27(28)40-20-22-8-4-2-5-9-22)19-33-34-29(38)21-41-31-36-35-30(24-10-6-3-7-11-24)37(31)26-15-13-25(32)14-16-26/h2-19H,20-21H2,1H3,(H,34,38)/b33-19+.

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

2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 584.10 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6868409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).