1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea

C₂₃H₂₀N₆O₂ — CID 156597613

About 1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea

1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea (PubChem CID 156597613) has the molecular formula C₂₃H₂₀N₆O₂ and a molecular weight of 412.45 g/mol. Its IUPAC name is 1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea
• PubChem CID: 156597613
• Molecular Formula: C₂₃H₂₀N₆O₂
• Molecular Weight: 412.45 g/mol
• Exact Mass: 412.16
• IUPAC Name: 1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea
• SMILES: O=C(NCc1ccccc1)NNC(=O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1
• InChI: InChI=1S/C23H20N6O2/c30-22(26-27-23(31)24-15-17-7-3-1-4-8-17)19-11-13-20(14-12-19)29-16-21(25-28-29)18-9-5-2-6-10-18/h1-14,16H,15H2,(H,26,30)(H2,24,27,31)
• InChIKey: ZJQMAURJOQTHCL-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 100.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.45
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea?

The IUPAC name of 1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea (CID 156597613) is 1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea.

What is the SMILES notation for 1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea?

The canonical SMILES for 1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea is O=C(NCc1ccccc1)NNC(=O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1.

What is the InChIKey of 1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea?

The InChIKey is ZJQMAURJOQTHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c30-22(26-27-23(31)24-15-17-7-3-1-4-8-17)19-11-13-20(14-12-19)29-16-21(25-28-29)18-9-5-2-6-10-18/h1-14,16H,15H2,(H,26,30)(H2,24,27,31).

What are the key properties of 1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea?

1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea has a molecular weight of 412.45 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[4-(4-phenyltriazol-1-yl)benzoyl]amino]urea is sourced from PubChem (CID 156597613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156597613 — identifiers, structure, computed properties (public domain)

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