2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide

C23H21N7O5S — CID 4656933

About 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide

2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 4656933) has the molecular formula C23H21N7O5S and a molecular weight of 507.53 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
• PubChem CID: 4656933
• Molecular Formula: C23H21N7O5S
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.13
• IUPAC Name: 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
• SMILES: Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C23H21N7O5S/c1-13-6-7-14(2)18(8-13)29-19(10-16-11-20(31)26-22(33)25-16)27-28-23(29)36-12-21(32)24-15-4-3-5-17(9-15)30(34)35/h3-9,11H,10,12H2,1-2H3,(H,24,32)(H2,25,26,31,33)
• InChIKey: KOEZAEOBIUSAMQ-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 168.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (CID 4656933) is 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?

The canonical SMILES for 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc([N+](=O)[O-])c2)c1.

What is the InChIKey of 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?

The InChIKey is KOEZAEOBIUSAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O5S/c1-13-6-7-14(2)18(8-13)29-19(10-16-11-20(31)26-22(33)25-16)27-28-23(29)36-12-21(32)24-15-4-3-5-17(9-15)30(34)35/h3-9,11H,10,12H2,1-2H3,(H,24,32)(H2,25,26,31,33).

What are the key properties of 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?

2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 507.53 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2,5-dimethylphenyl)-5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 4656933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).