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

C28H23N5O3S — CID 3135251

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

N-(2-methyl-5-nitrophenyl)-2-[[5-(4-methylphenyl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3135251) has the molecular formula C28H23N5O3S and a molecular weight of 509.59 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-2-[[5-(4-methylphenyl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-methyl-5-nitrophenyl)-2-[[5-(4-methylphenyl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 3135251
• Molecular Formula: C28H23N5O3S
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.15
• IUPAC Name: N-(2-methyl-5-nitrophenyl)-2-[[5-(4-methylphenyl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(-c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2-c2cccc3ccccc23)cc1
• InChI: InChI=1S/C28H23N5O3S/c1-18-10-13-21(14-11-18)27-30-31-28(32(27)25-9-5-7-20-6-3-4-8-23(20)25)37-17-26(34)29-24-16-22(33(35)36)15-12-19(24)2/h3-16H,17H2,1-2H3,(H,29,34)
• InChIKey: UMCIKRFQTLLGCR-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of N-(2-methyl-5-nitrophenyl)-2-[[5-(4-methylphenyl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3135251) is N-(2-methyl-5-nitrophenyl)-2-[[5-(4-methylphenyl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-methyl-5-nitrophenyl)-2-[[5-(4-methylphenyl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2-c2cccc3ccccc23)cc1.

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

The InChIKey is UMCIKRFQTLLGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O3S/c1-18-10-13-21(14-11-18)27-30-31-28(32(27)25-9-5-7-20-6-3-4-8-23(20)25)37-17-26(34)29-24-16-22(33(35)36)15-12-19(24)2/h3-16H,17H2,1-2H3,(H,29,34).

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

N-(2-methyl-5-nitrophenyl)-2-[[5-(4-methylphenyl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 509.59 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methyl-5-nitrophenyl)-2-[[5-(4-methylphenyl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3135251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).