1H-1,2,4-triazole-5-sulfonyl chloride

CAS No.：

Cat. No.: SC24544

Available on Request

Price on Request

Bulk Inquiry

Product Name :1H-1,2,4-triazole-5-sulfonyl chloride

Cat. No.: :SC24544

Purity / Specification :—

CAS No. :6461-29-6

MDL No. :MFCD0997208

Molecular Formula :C₂H₂ClN₃O₂S

LogP :0.30

Molecular Weight :167.57

TPSA :84.1

Category :Building Blocks

HSN Code :—

SMILES Code :O=S(=O)(Cl)c1ncn[nH]1

Melting Point :—

InChI Key : :KRGDHNPMWOBKPN-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✓ 167.6 Da

LogP ≤ 5✓ 0.30

HBD ≤ 5✓ 1

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

63/100

Moderate — typical building block

Predicted LogP

0.30log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 84.1Å² · 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.