5-[[3-nitro-4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C26H18N6O5S2 — CID 124530222

About 5-[[3-nitro-4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[3-nitro-4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124530222) has the molecular formula C26H18N6O5S2 and a molecular weight of 558.60 g/mol. Its IUPAC name is 5-[[3-nitro-4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[3-nitro-4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 124530222
• Molecular Formula: C26H18N6O5S2
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.08
• IUPAC Name: 5-[[3-nitro-4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)NC(=O)C1=Cc1ccc(Sc2nnc(COc3ccccc3)n2-c2ccccc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H18N6O5S2/c33-23-19(24(34)28-25(38)27-23)13-16-11-12-21(20(14-16)32(35)36)39-26-30-29-22(15-37-18-9-5-2-6-10-18)31(26)17-7-3-1-4-8-17/h1-14H,15H2,(H2,27,28,33,34,38)
• InChIKey: CGSKATNNDWQXLP-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 141.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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 5-[[3-nitro-4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[3-nitro-4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124530222) is 5-[[3-nitro-4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[3-nitro-4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[3-nitro-4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc(Sc2nnc(COc3ccccc3)n2-c2ccccc2)c([N+](=O)[O-])c1.

What is the InChIKey of 5-[[3-nitro-4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is CGSKATNNDWQXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N6O5S2/c33-23-19(24(34)28-25(38)27-23)13-16-11-12-21(20(14-16)32(35)36)39-26-30-29-22(15-37-18-9-5-2-6-10-18)31(26)17-7-3-1-4-8-17/h1-14H,15H2,(H2,27,28,33,34,38).

What are the key properties of 5-[[3-nitro-4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[3-nitro-4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 558.60 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-nitro-4-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124530222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).