2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one

CAS No.：

Cat. No.: SC261766

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Product Name :2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one

Cat. No.: :SC261766

Purity / Specification :—

CAS No. :3033744-23-6

MDL No. :—

Molecular Formula :C₁₆H₂₂BN₃O₃

LogP :1.18

Molecular Weight :315.18

TPSA :54.4

Category :CDMO

HSN Code :—

SMILES Code :Cc1nn(C)c(=O)n1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1

Melting Point :—

InChI Key : :VPWNHSFJFZHBBC-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 315.2 Da

LogP ≤ 5✓ 1.18

HBD ≤ 5✓ 0

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

93/100

Excellent drug-like profile

Predicted LogP

1.18log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 54.4Å² · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−

Requires experimental confirmation.

⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.