[(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid

C₁₅H₂₁BN₄O₃ — CID 155563323

About [(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid

[(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid (PubChem CID 155563323) has the molecular formula C₁₅H₂₁BN₄O₃ and a molecular weight of 316.17 g/mol. Its IUPAC name is [(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid
• PubChem CID: 155563323
• Molecular Formula: C₁₅H₂₁BN₄O₃
• Molecular Weight: 316.17 g/mol
• Exact Mass: 316.17
• IUPAC Name: [(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid
• SMILES: CC(C)C[C@H](NC(=O)c1ncn(Cc2ccccc2)n1)B(O)O
• InChI: InChI=1S/C15H21BN4O3/c1-11(2)8-13(16(22)23)18-15(21)14-17-10-20(19-14)9-12-6-4-3-5-7-12/h3-7,10-11,13,22-23H,8-9H2,1-2H3,(H,18,21)/t13-/m0/s1
• InChIKey: RDAFLCPQRVOUNX-ZDUSSCGKSA-N
• XLogP: 0.48
• TPSA: 100.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.17
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid?

The IUPAC name of [(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid (CID 155563323) is [(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid.

What is the SMILES notation for [(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid?

The canonical SMILES for [(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)c1ncn(Cc2ccccc2)n1)B(O)O.

What is the InChIKey of [(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid?

The InChIKey is RDAFLCPQRVOUNX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21BN4O3/c1-11(2)8-13(16(22)23)18-15(21)14-17-10-20(19-14)9-12-6-4-3-5-7-12/h3-7,10-11,13,22-23H,8-9H2,1-2H3,(H,18,21)/t13-/m0/s1.

What are the key properties of [(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid?

[(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid has a molecular weight of 316.17 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 155563323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155563323 — identifiers, structure, computed properties (public domain)

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