(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[2-[(2S)-2-ethylpiperidin-1-yl]-5-nitrophenyl]methanimine

C23H26N6O2S — CID 94849777

About (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[2-[(2S)-2-ethylpiperidin-1-yl]-5-nitrophenyl]methanimine

(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[2-[(2S)-2-ethylpiperidin-1-yl]-5-nitrophenyl]methanimine (PubChem CID 94849777) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[2-[(2S)-2-ethylpiperidin-1-yl]-5-nitrophenyl]methanimine.

Molecular Properties

• Compound Name: (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[2-[(2S)-2-ethylpiperidin-1-yl]-5-nitrophenyl]methanimine
• PubChem CID: 94849777
• Molecular Formula: C23H26N6O2S
• Molecular Weight: 450.57 g/mol
• Exact Mass: 450.18
• IUPAC Name: (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[2-[(2S)-2-ethylpiperidin-1-yl]-5-nitrophenyl]methanimine
• SMILES: CC[C@H]1CCCCN1c1ccc([N+](=O)[O-])cc1/C=N\n1cnnc1SCc1ccccc1
• InChI: InChI=1S/C23H26N6O2S/c1-2-20-10-6-7-13-27(20)22-12-11-21(29(30)31)14-19(22)15-25-28-17-24-26-23(28)32-16-18-8-4-3-5-9-18/h3-5,8-9,11-12,14-15,17,20H,2,6-7,10,13,16H2,1H3/b25-15-/t20-/m0/s1
• InChIKey: FBQLZUXGQXEHCA-FXONECCMSA-N
• XLogP: 5.13
• TPSA: 89.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.57
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[2-[(2S)-2-ethylpiperidin-1-yl]-5-nitrophenyl]methanimine?

The IUPAC name of (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[2-[(2S)-2-ethylpiperidin-1-yl]-5-nitrophenyl]methanimine (CID 94849777) is (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[2-[(2S)-2-ethylpiperidin-1-yl]-5-nitrophenyl]methanimine.

What is the SMILES notation for (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[2-[(2S)-2-ethylpiperidin-1-yl]-5-nitrophenyl]methanimine?

The canonical SMILES for (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[2-[(2S)-2-ethylpiperidin-1-yl]-5-nitrophenyl]methanimine is CC[C@H]1CCCCN1c1ccc([N+](=O)[O-])cc1/C=N\n1cnnc1SCc1ccccc1.

What is the InChIKey of (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[2-[(2S)-2-ethylpiperidin-1-yl]-5-nitrophenyl]methanimine?

The InChIKey is FBQLZUXGQXEHCA-FXONECCMSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-2-20-10-6-7-13-27(20)22-12-11-21(29(30)31)14-19(22)15-25-28-17-24-26-23(28)32-16-18-8-4-3-5-9-18/h3-5,8-9,11-12,14-15,17,20H,2,6-7,10,13,16H2,1H3/b25-15-/t20-/m0/s1.

What are the key properties of (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[2-[(2S)-2-ethylpiperidin-1-yl]-5-nitrophenyl]methanimine?

(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[2-[(2S)-2-ethylpiperidin-1-yl]-5-nitrophenyl]methanimine has a molecular weight of 450.57 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-[2-[(2S)-2-ethylpiperidin-1-yl]-5-nitrophenyl]methanimine is sourced from PubChem (CID 94849777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).