1-[4-[(E)-2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]ethenyl]phenyl]-3,5-diphenyl-1,2,4-triazole

C42H30N6 — CID 89201714

About 1-[4-[(E)-2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]ethenyl]phenyl]-3,5-diphenyl-1,2,4-triazole

1-[4-[(E)-2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]ethenyl]phenyl]-3,5-diphenyl-1,2,4-triazole (PubChem CID 89201714) has the molecular formula C42H30N6 and a molecular weight of 618.74 g/mol. Its IUPAC name is 1-[4-[(E)-2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]ethenyl]phenyl]-3,5-diphenyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 1-[4-[(E)-2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]ethenyl]phenyl]-3,5-diphenyl-1,2,4-triazole
• PubChem CID: 89201714
• Molecular Formula: C42H30N6
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.25
• IUPAC Name: 1-[4-[(E)-2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]ethenyl]phenyl]-3,5-diphenyl-1,2,4-triazole
• SMILES: C(=C/c1ccc(-n2nc(-c3ccccc3)nc2-c2ccccc2)cc1)\c1ccc(-n2nc(-c3ccccc3)nc2-c2ccccc2)cc1
• InChI: InChI=1S/C42H30N6/c1-5-13-33(14-6-1)39-43-41(35-17-9-3-10-18-35)47(45-39)37-27-23-31(24-28-37)21-22-32-25-29-38(30-26-32)48-42(36-19-11-4-12-20-36)44-40(46-48)34-15-7-2-8-16-34/h1-30H/b22-21+
• InChIKey: RLCNRTKPPKLBGJ-QURGRASLSA-N
• XLogP: 9.69
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]ethenyl]phenyl]-3,5-diphenyl-1,2,4-triazole?

The IUPAC name of 1-[4-[(E)-2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]ethenyl]phenyl]-3,5-diphenyl-1,2,4-triazole (CID 89201714) is 1-[4-[(E)-2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]ethenyl]phenyl]-3,5-diphenyl-1,2,4-triazole.

What is the SMILES notation for 1-[4-[(E)-2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]ethenyl]phenyl]-3,5-diphenyl-1,2,4-triazole?

The canonical SMILES for 1-[4-[(E)-2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]ethenyl]phenyl]-3,5-diphenyl-1,2,4-triazole is C(=C/c1ccc(-n2nc(-c3ccccc3)nc2-c2ccccc2)cc1)\c1ccc(-n2nc(-c3ccccc3)nc2-c2ccccc2)cc1.

What is the InChIKey of 1-[4-[(E)-2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]ethenyl]phenyl]-3,5-diphenyl-1,2,4-triazole?

The InChIKey is RLCNRTKPPKLBGJ-QURGRASLSA-N. The full InChI is InChI=1S/C42H30N6/c1-5-13-33(14-6-1)39-43-41(35-17-9-3-10-18-35)47(45-39)37-27-23-31(24-28-37)21-22-32-25-29-38(30-26-32)48-42(36-19-11-4-12-20-36)44-40(46-48)34-15-7-2-8-16-34/h1-30H/b22-21+.

What are the key properties of 1-[4-[(E)-2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]ethenyl]phenyl]-3,5-diphenyl-1,2,4-triazole?

1-[4-[(E)-2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]ethenyl]phenyl]-3,5-diphenyl-1,2,4-triazole has a molecular weight of 618.74 g/mol, XLogP of 9.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(E)-2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]ethenyl]phenyl]-3,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 89201714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).