4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diolate

C16H11N5O4S-2 — CID 7710847

About 4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diolate

4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diolate (PubChem CID 7710847) has the molecular formula C16H11N5O4S-2 and a molecular weight of 369.36 g/mol. Its IUPAC name is 4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diolate.

Molecular Properties

• Compound Name: 4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diolate
• PubChem CID: 7710847
• Molecular Formula: C16H11N5O4S-2
• Molecular Weight: 369.36 g/mol
• Exact Mass: 369.05
• IUPAC Name: 4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diolate
• SMILES: O=[N+]([O-])c1cc(/C=N\n2cnnc2SCc2ccccc2)c([O-])cc1[O-]
• InChI: InChI=1S/C16H13N5O4S/c22-14-7-15(23)13(21(24)25)6-12(14)8-18-20-10-17-19-16(20)26-9-11-4-2-1-3-5-11/h1-8,10,22-23H,9H2/p-2/b18-8-
• InChIKey: WYSLEKNCKXUVQR-LSCVHKIXSA-L
• XLogP: 1.51
• TPSA: 132.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.36
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diolate?

The IUPAC name of 4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diolate (CID 7710847) is 4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diolate.

What is the SMILES notation for 4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diolate?

The canonical SMILES for 4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diolate is O=[N+]([O-])c1cc(/C=N\n2cnnc2SCc2ccccc2)c([O-])cc1[O-].

What is the InChIKey of 4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diolate?

The InChIKey is WYSLEKNCKXUVQR-LSCVHKIXSA-L. The full InChI is InChI=1S/C16H13N5O4S/c22-14-7-15(23)13(21(24)25)6-12(14)8-18-20-10-17-19-16(20)26-9-11-4-2-1-3-5-11/h1-8,10,22-23H,9H2/p-2/b18-8-.

What are the key properties of 4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diolate?

4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diolate has a molecular weight of 369.36 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-(3-benzylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-6-nitrobenzene-1,3-diolate is sourced from PubChem (CID 7710847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).