2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide

C27H27N5O4S — CID 3909460

About 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide

2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 3909460) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
• PubChem CID: 3909460
• Molecular Formula: C27H27N5O4S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.18
• IUPAC Name: 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
• SMILES: Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1
• InChI: InChI=1S/C27H27N5O4S/c1-17-8-11-21(12-9-17)31-24(15-36-26-19(3)6-5-7-20(26)4)29-30-27(31)37-16-25(33)28-23-14-22(32(34)35)13-10-18(23)2/h5-14H,15-16H2,1-4H3,(H,28,33)
• InChIKey: UQAMEZRJNNRUDC-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (CID 3909460) is 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is Cc1ccc(-n2c(COc3c(C)cccc3C)nnc2SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1.

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

The InChIKey is UQAMEZRJNNRUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-17-8-11-21(12-9-17)31-24(15-36-26-19(3)6-5-7-20(26)4)29-30-27(31)37-16-25(33)28-23-14-22(32(34)35)13-10-18(23)2/h5-14H,15-16H2,1-4H3,(H,28,33).

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

2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 517.61 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 3909460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).