1-[[4-phenyl-5-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C23H22N6OS2 — CID 2814544

About 1-[[4-phenyl-5-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[4-phenyl-5-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 2814544) has the molecular formula C23H22N6OS2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-[[4-phenyl-5-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[[4-phenyl-5-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
• PubChem CID: 2814544
• Molecular Formula: C23H22N6OS2
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.13
• IUPAC Name: 1-[[4-phenyl-5-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
• SMILES: C=CCn1c(SCc2nnc(SCC(C)=O)n2-c2ccccc2)nnc1-c1ccccc1
• InChI: InChI=1S/C23H22N6OS2/c1-3-14-28-21(18-10-6-4-7-11-18)25-26-22(28)32-16-20-24-27-23(31-15-17(2)30)29(20)19-12-8-5-9-13-19/h3-13H,1,14-16H2,2H3
• InChIKey: JGWOUXBPYZXQPH-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 78.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-phenyl-5-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The IUPAC name of 1-[[4-phenyl-5-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 2814544) is 1-[[4-phenyl-5-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

What is the SMILES notation for 1-[[4-phenyl-5-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The canonical SMILES for 1-[[4-phenyl-5-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is C=CCn1c(SCc2nnc(SCC(C)=O)n2-c2ccccc2)nnc1-c1ccccc1.

What is the InChIKey of 1-[[4-phenyl-5-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The InChIKey is JGWOUXBPYZXQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6OS2/c1-3-14-28-21(18-10-6-4-7-11-18)25-26-22(28)32-16-20-24-27-23(31-15-17(2)30)29(20)19-12-8-5-9-13-19/h3-13H,1,14-16H2,2H3.

What are the key properties of 1-[[4-phenyl-5-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

1-[[4-phenyl-5-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 462.60 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-phenyl-5-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 2814544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).