N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,6-dimethoxybenzamide

C26H25N5O5S — CID 42748656

About N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,6-dimethoxybenzamide

N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,6-dimethoxybenzamide (PubChem CID 42748656) has the molecular formula C26H25N5O5S and a molecular weight of 519.58 g/mol. Its IUPAC name is N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,6-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,6-dimethoxybenzamide
• PubChem CID: 42748656
• Molecular Formula: C26H25N5O5S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.16
• IUPAC Name: N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,6-dimethoxybenzamide
• SMILES: COc1cccc(OC)c1C(=O)NC(C)c1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H25N5O5S/c1-17(27-25(32)23-21(35-2)10-7-11-22(23)36-3)24-28-29-26(37-16-18-8-5-4-6-9-18)30(24)19-12-14-20(15-13-19)31(33)34/h4-15,17H,16H2,1-3H3,(H,27,32)
• InChIKey: HDJRXIIJGNBGTE-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 121.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	4.98
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-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,6-dimethoxybenzamide?

The IUPAC name of N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,6-dimethoxybenzamide (CID 42748656) is N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,6-dimethoxybenzamide.

What is the SMILES notation for N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,6-dimethoxybenzamide?

The canonical SMILES for N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NC(C)c1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,6-dimethoxybenzamide?

The InChIKey is HDJRXIIJGNBGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5S/c1-17(27-25(32)23-21(35-2)10-7-11-22(23)36-3)24-28-29-26(37-16-18-8-5-4-6-9-18)30(24)19-12-14-20(15-13-19)31(33)34/h4-15,17H,16H2,1-3H3,(H,27,32).

What are the key properties of N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,6-dimethoxybenzamide?

N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,6-dimethoxybenzamide has a molecular weight of 519.58 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 42748656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).