2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide

C25H22ClN5O4S — CID 3138511

About 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide

2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 3138511) has the molecular formula C25H22ClN5O4S and a molecular weight of 524.00 g/mol. Its IUPAC name is 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
• PubChem CID: 3138511
• Molecular Formula: C25H22ClN5O4S
• Molecular Weight: 524.00 g/mol
• Exact Mass: 523.11
• IUPAC Name: 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
• SMILES: Cc1cc(OCc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2-c2ccccc2)ccc1Cl
• InChI: InChI=1S/C25H22ClN5O4S/c1-16-8-9-19(31(33)34)13-22(16)27-24(32)15-36-25-29-28-23(30(25)18-6-4-3-5-7-18)14-35-20-10-11-21(26)17(2)12-20/h3-13H,14-15H2,1-2H3,(H,27,32)
• InChIKey: XZTXGWQBMLHVHC-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.00
LogP ≤ 5	5.76
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-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (CID 3138511) is 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is Cc1cc(OCc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2-c2ccccc2)ccc1Cl.

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

The InChIKey is XZTXGWQBMLHVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O4S/c1-16-8-9-19(31(33)34)13-22(16)27-24(32)15-36-25-29-28-23(30(25)18-6-4-3-5-7-18)14-35-20-10-11-21(26)17(2)12-20/h3-13H,14-15H2,1-2H3,(H,27,32).

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

2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 524.00 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 3138511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).