Ethyl 5-bromo-1-methyl-1,2,4-triazole-3-carboxylate

CAS No.：

Cat. No.: SC261704

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Product Name :Ethyl 5-bromo-1-methyl-1,2,4-triazole-3-carboxylate

Cat. No.: :SC261704

Purity / Specification :—

CAS No. :918445-29-1

MDL No. :—

Molecular Formula :C₆H₈BrN₃O₂

LogP :1.60

Molecular Weight :234.05

TPSA :57.0

Category :Drug Discovery

HSN Code :—

SMILES Code :CCOC(=O)c1nc(Br)n(C)n1

Melting Point :—

InChI Key : :XVWVZSRBAZITEB-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✓ 234.1 Da

LogP ≤ 5✓ 1.60

HBD ≤ 5✓ 0

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

85/100

Excellent drug-like profile

Predicted LogP

1.60log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 57.0Å² · 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.