N-[1-(4-chlorophenyl)ethylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H24ClN5O3S — CID 3619252

About N-[1-(4-chlorophenyl)ethylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[1-(4-chlorophenyl)ethylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3619252) has the molecular formula C26H24ClN5O3S and a molecular weight of 522.03 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(4-chlorophenyl)ethylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 3619252
• Molecular Formula: C26H24ClN5O3S
• Molecular Weight: 522.03 g/mol
• Exact Mass: 521.13
• IUPAC Name: N-[1-(4-chlorophenyl)ethylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)NN=C(C)c3ccc(Cl)cc3)n2-c2ccccc2)cc1OC
• InChI: InChI=1S/C26H24ClN5O3S/c1-17(18-9-12-20(27)13-10-18)28-29-24(33)16-36-26-31-30-25(32(26)21-7-5-4-6-8-21)19-11-14-22(34-2)23(15-19)35-3/h4-15H,16H2,1-3H3,(H,29,33)
• InChIKey: DJTIJSIOVYMJQA-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.03
LogP ≤ 5	5.24
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 N-[1-(4-chlorophenyl)ethylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[1-(4-chlorophenyl)ethylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3619252) is N-[1-(4-chlorophenyl)ethylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[1-(4-chlorophenyl)ethylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)NN=C(C)c3ccc(Cl)cc3)n2-c2ccccc2)cc1OC.

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

The InChIKey is DJTIJSIOVYMJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O3S/c1-17(18-9-12-20(27)13-10-18)28-29-24(33)16-36-26-31-30-25(32(26)21-7-5-4-6-8-21)19-11-14-22(34-2)23(15-19)35-3/h4-15H,16H2,1-3H3,(H,29,33).

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

N-[1-(4-chlorophenyl)ethylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 522.03 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-chlorophenyl)ethylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3619252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).