N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,4-dimethoxybenzamide

C26H24FN5O5S — CID 42745879

About N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,4-dimethoxybenzamide

N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,4-dimethoxybenzamide (PubChem CID 42745879) has the molecular formula C26H24FN5O5S and a molecular weight of 537.57 g/mol. Its IUPAC name is N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,4-dimethoxybenzamide
• PubChem CID: 42745879
• Molecular Formula: C26H24FN5O5S
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.15
• IUPAC Name: N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NC(C)c2nnc(SCc3ccc(F)cc3)n2-c2ccc([N+](=O)[O-])cc2)c(OC)c1
• InChI: InChI=1S/C26H24FN5O5S/c1-16(28-25(33)22-13-12-21(36-2)14-23(22)37-3)24-29-30-26(38-15-17-4-6-18(27)7-5-17)31(24)19-8-10-20(11-9-19)32(34)35/h4-14,16H,15H2,1-3H3,(H,28,33)
• InChIKey: CXOLYNHEORZWCV-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 121.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	5.12
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-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,4-dimethoxybenzamide?

The IUPAC name of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,4-dimethoxybenzamide (CID 42745879) is N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,4-dimethoxybenzamide.

What is the SMILES notation for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,4-dimethoxybenzamide?

The canonical SMILES for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)NC(C)c2nnc(SCc3ccc(F)cc3)n2-c2ccc([N+](=O)[O-])cc2)c(OC)c1.

What is the InChIKey of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,4-dimethoxybenzamide?

The InChIKey is CXOLYNHEORZWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O5S/c1-16(28-25(33)22-13-12-21(36-2)14-23(22)37-3)24-29-30-26(38-15-17-4-6-18(27)7-5-17)31(24)19-8-10-20(11-9-19)32(34)35/h4-14,16H,15H2,1-3H3,(H,28,33).

What are the key properties of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,4-dimethoxybenzamide?

N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,4-dimethoxybenzamide has a molecular weight of 537.57 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 42745879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).