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

C32H29N5O5S — CID 42748697

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

N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,6-dimethoxybenzamide (PubChem CID 42748697) has the molecular formula C32H29N5O5S and a molecular weight of 595.68 g/mol. Its IUPAC name is N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,6-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,6-dimethoxybenzamide
• PubChem CID: 42748697
• Molecular Formula: C32H29N5O5S
• Molecular Weight: 595.68 g/mol
• Exact Mass: 595.19
• IUPAC Name: N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,6-dimethoxybenzamide
• SMILES: COc1cccc(OC)c1C(=O)NC(Cc1ccccc1)c1nnc(SCc2ccccc2)n1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C32H29N5O5S/c1-41-27-14-9-15-28(42-2)29(27)31(38)33-26(20-22-10-5-3-6-11-22)30-34-35-32(43-21-23-12-7-4-8-13-23)36(30)24-16-18-25(19-17-24)37(39)40/h3-19,26H,20-21H2,1-2H3,(H,33,38)
• InChIKey: VUYVJTNRESNEQZ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 121.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.68
LogP ≤ 5	6.20
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]-2-phenylethyl]-2,6-dimethoxybenzamide?

The IUPAC name of N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,6-dimethoxybenzamide (CID 42748697) is N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,6-dimethoxybenzamide.

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

The canonical SMILES for N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NC(Cc1ccccc1)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]-2-phenylethyl]-2,6-dimethoxybenzamide?

The InChIKey is VUYVJTNRESNEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O5S/c1-41-27-14-9-15-28(42-2)29(27)31(38)33-26(20-22-10-5-3-6-11-22)30-34-35-32(43-21-23-12-7-4-8-13-23)36(30)24-16-18-25(19-17-24)37(39)40/h3-19,26H,20-21H2,1-2H3,(H,33,38).

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

N-[1-[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2,6-dimethoxybenzamide has a molecular weight of 595.68 g/mol, XLogP of 6.20, 12 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]-2-phenylethyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 42748697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).