2-[4-[4-(4-isocyanophenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-5-phenyl-1,3,4-oxadiazole

C29H18N6O — CID 58692864

About 2-[4-[4-(4-isocyanophenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-5-phenyl-1,3,4-oxadiazole

2-[4-[4-(4-isocyanophenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 58692864) has the molecular formula C29H18N6O and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-[4-[4-(4-isocyanophenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[4-[4-(4-isocyanophenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
• PubChem CID: 58692864
• Molecular Formula: C29H18N6O
• Molecular Weight: 466.50 g/mol
• Exact Mass: 466.15
• IUPAC Name: 2-[4-[4-(4-isocyanophenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
• SMILES: [C-]#[N+]c1ccc(-n2c(-c3ccccc3)nnc2-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
• InChI: InChI=1S/C29H18N6O/c1-30-24-16-18-25(19-17-24)35-26(20-8-4-2-5-9-20)31-32-27(35)21-12-14-23(15-13-21)29-34-33-28(36-29)22-10-6-3-7-11-22/h2-19H
• InChIKey: HJAAUWDUFVXRMQ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 73.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.50
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-isocyanophenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?

The IUPAC name of 2-[4-[4-(4-isocyanophenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-5-phenyl-1,3,4-oxadiazole (CID 58692864) is 2-[4-[4-(4-isocyanophenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-5-phenyl-1,3,4-oxadiazole.

What is the SMILES notation for 2-[4-[4-(4-isocyanophenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?

The canonical SMILES for 2-[4-[4-(4-isocyanophenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-5-phenyl-1,3,4-oxadiazole is [C-]#[N+]c1ccc(-n2c(-c3ccccc3)nnc2-c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1.

What is the InChIKey of 2-[4-[4-(4-isocyanophenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?

The InChIKey is HJAAUWDUFVXRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N6O/c1-30-24-16-18-25(19-17-24)35-26(20-8-4-2-5-9-20)31-32-27(35)21-12-14-23(15-13-21)29-34-33-28(36-29)22-10-6-3-7-11-22/h2-19H.

What are the key properties of 2-[4-[4-(4-isocyanophenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-5-phenyl-1,3,4-oxadiazole?

2-[4-[4-(4-isocyanophenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 466.50 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(4-isocyanophenyl)-5-phenyl-1,2,4-triazol-3-yl]phenyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 58692864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).