2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide

C30H29N7O3S — CID 5442045

About 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide

2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide (PubChem CID 5442045) has the molecular formula C30H29N7O3S and a molecular weight of 567.68 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
• PubChem CID: 5442045
• Molecular Formula: C30H29N7O3S
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.21
• IUPAC Name: 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)N/N=C\c3c(C)nn(-c4ccccc4)c3C)n2-c2ccccc2)cc1OC
• InChI: InChI=1S/C30H29N7O3S/c1-20-25(21(2)37(35-20)24-13-9-6-10-14-24)18-31-32-28(38)19-41-30-34-33-29(36(30)23-11-7-5-8-12-23)22-15-16-26(39-3)27(17-22)40-4/h5-18H,19H2,1-4H3,(H,32,38)/b31-18-
• InChIKey: RDZHRCXQMXJBBT-MNBJERMJSA-N
• XLogP: 5.00
• TPSA: 108.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide (CID 5442045) is 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide is COc1ccc(-c2nnc(SCC(=O)N/N=C\c3c(C)nn(-c4ccccc4)c3C)n2-c2ccccc2)cc1OC.

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

The InChIKey is RDZHRCXQMXJBBT-MNBJERMJSA-N. The full InChI is InChI=1S/C30H29N7O3S/c1-20-25(21(2)37(35-20)24-13-9-6-10-14-24)18-31-32-28(38)19-41-30-34-33-29(36(30)23-11-7-5-8-12-23)22-15-16-26(39-3)27(17-22)40-4/h5-18H,19H2,1-4H3,(H,32,38)/b31-18-.

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

2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 567.68 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 5442045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).