1-(isocyanomethyl)benzotriazole

CAS No.：

Cat. No.: SC25842

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Product Name :1-(isocyanomethyl)benzotriazole

Cat. No.: :SC25842

Purity / Specification :—

CAS No. :87022-42-2

MDL No. :MFCD00961633

Molecular Formula :C₈H₆N₄

LogP :1.20

Molecular Weight :158.16

TPSA :35.1

Category :Building Blocks

HSN Code :—

SMILES Code :[C-]#[N+]CN1C2=CC=CC=C2N=N1

Melting Point :—

InChI Key : :YZTNZXMSOPEFKC-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✓ 158.2 Da

LogP ≤ 5✓ 1.20

HBD ≤ 5✓ 0

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

66/100

Moderate — typical building block

Predicted LogP

1.20log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 35.1Å² · 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.