2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide

C27H26ClN5O4S — CID 6869619

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

2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 6869619) has the molecular formula C27H26ClN5O4S and a molecular weight of 552.06 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
• PubChem CID: 6869619
• Molecular Formula: C27H26ClN5O4S
• Molecular Weight: 552.06 g/mol
• Exact Mass: 551.14
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)N/N=C/c3cc(OC)ccc3OC)nnc2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H26ClN5O4S/c1-4-37-22-11-9-21(10-12-22)33-26(18-5-7-20(28)8-6-18)31-32-27(33)38-17-25(34)30-29-16-19-15-23(35-2)13-14-24(19)36-3/h5-16H,4,17H2,1-3H3,(H,30,34)/b29-16+
• InChIKey: MPICZCLYPAPHBO-MUFRIFMGSA-N
• XLogP: 5.25
• TPSA: 99.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.06
LogP ≤ 5	5.25
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-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide (CID 6869619) is 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide is CCOc1ccc(-n2c(SCC(=O)N/N=C/c3cc(OC)ccc3OC)nnc2-c2ccc(Cl)cc2)cc1.

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

The InChIKey is MPICZCLYPAPHBO-MUFRIFMGSA-N. The full InChI is InChI=1S/C27H26ClN5O4S/c1-4-37-22-11-9-21(10-12-22)33-26(18-5-7-20(28)8-6-18)31-32-27(33)38-17-25(34)30-29-16-19-15-23(35-2)13-14-24(19)36-3/h5-16H,4,17H2,1-3H3,(H,30,34)/b29-16+.

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

2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 552.06 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6869619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).