2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide

C32H24N4O3S — CID 4060216

About 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide

2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide (PubChem CID 4060216) has the molecular formula C32H24N4O3S and a molecular weight of 544.64 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
• PubChem CID: 4060216
• Molecular Formula: C32H24N4O3S
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.16
• IUPAC Name: 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
• SMILES: Cc1ccc(-n2c(SCC(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)nnc2-c2ccccc2)cc1C
• InChI: InChI=1S/C32H24N4O3S/c1-19-15-16-22(17-20(19)2)36-31(21-9-4-3-5-10-21)34-35-32(36)40-18-27(37)33-26-14-8-13-25-28(26)30(39)24-12-7-6-11-23(24)29(25)38/h3-17H,18H2,1-2H3,(H,33,37)
• InChIKey: IEYPPACRVGHJRP-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 93.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide?

The IUPAC name of 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide (CID 4060216) is 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide.

What is the SMILES notation for 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide?

The canonical SMILES for 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide is Cc1ccc(-n2c(SCC(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)nnc2-c2ccccc2)cc1C.

What is the InChIKey of 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide?

The InChIKey is IEYPPACRVGHJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N4O3S/c1-19-15-16-22(17-20(19)2)36-31(21-9-4-3-5-10-21)34-35-32(36)40-18-27(37)33-26-14-8-13-25-28(26)30(39)24-12-7-6-11-23(24)29(25)38/h3-17H,18H2,1-2H3,(H,33,37).

What are the key properties of 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide?

2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide has a molecular weight of 544.64 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide is sourced from PubChem (CID 4060216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).