(E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine

C22H16N8O2S2 — CID 155490752

About (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine

(E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine (PubChem CID 155490752) has the molecular formula C22H16N8O2S2 and a molecular weight of 488.56 g/mol. Its IUPAC name is (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine.

Molecular Properties

• Compound Name: (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine
• PubChem CID: 155490752
• Molecular Formula: C22H16N8O2S2
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.08
• IUPAC Name: (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine
• SMILES: O=[N+]([O-])c1ccc(-n2cc(CSc3nnc(-c4ccccc4)n3/N=C/c3cccs3)nn2)cc1
• InChI: InChI=1S/C22H16N8O2S2/c31-30(32)19-10-8-18(9-11-19)28-14-17(24-27-28)15-34-22-26-25-21(16-5-2-1-3-6-16)29(22)23-13-20-7-4-12-33-20/h1-14H,15H2/b23-13+
• InChIKey: JOSHVNNSCLXXPE-YDZHTSKRSA-N
• XLogP: 4.67
• TPSA: 116.92 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine?

The IUPAC name of (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine (CID 155490752) is (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine.

What is the SMILES notation for (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine?

The canonical SMILES for (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine is O=[N+]([O-])c1ccc(-n2cc(CSc3nnc(-c4ccccc4)n3/N=C/c3cccs3)nn2)cc1.

What is the InChIKey of (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine?

The InChIKey is JOSHVNNSCLXXPE-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H16N8O2S2/c31-30(32)19-10-8-18(9-11-19)28-14-17(24-27-28)15-34-22-26-25-21(16-5-2-1-3-6-16)29(22)23-13-20-7-4-12-33-20/h1-14H,15H2/b23-13+.

What are the key properties of (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine?

(E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine has a molecular weight of 488.56 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-5-phenyl-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine is sourced from PubChem (CID 155490752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).