N-[5-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-2H-triazol-4-yl]formamide

C24H17N5O2 — CID 54551195

About N-[5-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-2H-triazol-4-yl]formamide

N-[5-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-2H-triazol-4-yl]formamide (PubChem CID 54551195) has the molecular formula C24H17N5O2 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[5-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-2H-triazol-4-yl]formamide.

Molecular Properties

• Compound Name: N-[5-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-2H-triazol-4-yl]formamide
• PubChem CID: 54551195
• Molecular Formula: C24H17N5O2
• Molecular Weight: 407.43 g/mol
• Exact Mass: 407.14
• IUPAC Name: N-[5-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-2H-triazol-4-yl]formamide
• SMILES: O=CNc1n[nH]nc1-c1ccc(C=Cc2ccc(-c3nc4ccccc4o3)cc2)cc1
• InChI: InChI=1S/C24H17N5O2/c30-15-25-23-22(27-29-28-23)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)24-26-20-3-1-2-4-21(20)31-24/h1-15H,(H2,25,27,28,29,30)
• InChIKey: ZKAKXDROZDQOND-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 96.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.43
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-2H-triazol-4-yl]formamide?

The IUPAC name of N-[5-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-2H-triazol-4-yl]formamide (CID 54551195) is N-[5-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-2H-triazol-4-yl]formamide.

What is the SMILES notation for N-[5-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-2H-triazol-4-yl]formamide?

The canonical SMILES for N-[5-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-2H-triazol-4-yl]formamide is O=CNc1n[nH]nc1-c1ccc(C=Cc2ccc(-c3nc4ccccc4o3)cc2)cc1.

What is the InChIKey of N-[5-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-2H-triazol-4-yl]formamide?

The InChIKey is ZKAKXDROZDQOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O2/c30-15-25-23-22(27-29-28-23)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)24-26-20-3-1-2-4-21(20)31-24/h1-15H,(H2,25,27,28,29,30).

What are the key properties of N-[5-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-2H-triazol-4-yl]formamide?

N-[5-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-2H-triazol-4-yl]formamide has a molecular weight of 407.43 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-2H-triazol-4-yl]formamide is sourced from PubChem (CID 54551195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).