N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C28H29N5O5S — CID 43867023

About N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 43867023) has the molecular formula C28H29N5O5S and a molecular weight of 547.64 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 43867023
• Molecular Formula: C28H29N5O5S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.19
• IUPAC Name: N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(C(C)Oc2ccc(C(C)C)cc2)n1-c1ccccc1
• InChI: InChI=1S/C28H29N5O5S/c1-18(2)20-10-13-23(14-11-20)38-19(3)27-30-31-28(32(27)21-8-6-5-7-9-21)39-17-26(34)29-24-16-22(33(35)36)12-15-25(24)37-4/h5-16,18-19H,17H2,1-4H3,(H,29,34)
• InChIKey: QYIVQUSOUZSFAU-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 121.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
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 N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 43867023) is N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(C(C)Oc2ccc(C(C)C)cc2)n1-c1ccccc1.

What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is QYIVQUSOUZSFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5S/c1-18(2)20-10-13-23(14-11-20)38-19(3)27-30-31-28(32(27)21-8-6-5-7-9-21)39-17-26(34)29-24-16-22(33(35)36)12-15-25(24)37-4/h5-16,18-19H,17H2,1-4H3,(H,29,34).

What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 547.64 g/mol, XLogP of 6.18, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxy-5-nitrophenyl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43867023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).