4-phenyl-3-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole

C22H20N6S2 — CID 2142936

About 4-phenyl-3-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole

4-phenyl-3-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole (PubChem CID 2142936) has the molecular formula C22H20N6S2 and a molecular weight of 432.58 g/mol. Its IUPAC name is 4-phenyl-3-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 4-phenyl-3-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole
• PubChem CID: 2142936
• Molecular Formula: C22H20N6S2
• Molecular Weight: 432.58 g/mol
• Exact Mass: 432.12
• IUPAC Name: 4-phenyl-3-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole
• SMILES: C=CCSc1nnc(-c2nnc(SCC=C)n2-c2ccccc2)n1-c1ccccc1
• InChI: InChI=1S/C22H20N6S2/c1-3-15-29-21-25-23-19(27(21)17-11-7-5-8-12-17)20-24-26-22(30-16-4-2)28(20)18-13-9-6-10-14-18/h3-14H,1-2,15-16H2
• InChIKey: DIADNKYQFUVIQG-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 61.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.58
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole?

The IUPAC name of 4-phenyl-3-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole (CID 2142936) is 4-phenyl-3-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole.

What is the SMILES notation for 4-phenyl-3-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole?

The canonical SMILES for 4-phenyl-3-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole is C=CCSc1nnc(-c2nnc(SCC=C)n2-c2ccccc2)n1-c1ccccc1.

What is the InChIKey of 4-phenyl-3-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole?

The InChIKey is DIADNKYQFUVIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6S2/c1-3-15-29-21-25-23-19(27(21)17-11-7-5-8-12-17)20-24-26-22(30-16-4-2)28(20)18-13-9-6-10-14-18/h3-14H,1-2,15-16H2.

What are the key properties of 4-phenyl-3-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole?

4-phenyl-3-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole has a molecular weight of 432.58 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-3-(4-phenyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 2142936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).