(3-methylbenzotriazol-5-yl)methanesulfonyl chloride

C8H8ClN3O2S — CID 84705364

IUPAC(3-methylbenzotriazol-5-yl)methanesulfonyl chloride
SMILESCn1nnc2ccc(CS(=O)(=O)Cl)cc21
InChIInChI=1S/C8H8ClN3O2S/c1-12-8-4-6(5-15(9,13)14)2-3-7(8)10-11-12/h2-4H,5H2,1H3
InChIKeyXHKCYSFBHFYABS-UHFFFAOYSA-N
MW245.69 g/mol
LogP1.04
Rot. Bonds2

About (3-methylbenzotriazol-5-yl)methanesulfonyl chloride

(3-methylbenzotriazol-5-yl)methanesulfonyl chloride (PubChem CID 84705364) has the molecular formula C8H8ClN3O2S and a molecular weight of 245.69 g/mol. Its IUPAC name is (3-methylbenzotriazol-5-yl)methanesulfonyl chloride.

Molecular Properties

Compound Name(3-methylbenzotriazol-5-yl)methanesulfonyl chloride
PubChem CID84705364
Molecular FormulaC8H8ClN3O2S
Molecular Weight245.69 g/mol
Exact Mass245.00
IUPAC Name(3-methylbenzotriazol-5-yl)methanesulfonyl chloride
SMILESCn1nnc2ccc(CS(=O)(=O)Cl)cc21
InChIInChI=1S/C8H8ClN3O2S/c1-12-8-4-6(5-15(9,13)14)2-3-7(8)10-11-12/h2-4H,5H2,1H3
InChIKeyXHKCYSFBHFYABS-UHFFFAOYSA-N
XLogP1.04
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.69
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3-methylbenzotriazol-5-yl)methanesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-methylbenzotriazol-5-yl)methanesulfonyl chloride?
The IUPAC name of (3-methylbenzotriazol-5-yl)methanesulfonyl chloride (CID 84705364) is (3-methylbenzotriazol-5-yl)methanesulfonyl chloride.
What is the SMILES notation for (3-methylbenzotriazol-5-yl)methanesulfonyl chloride?
The canonical SMILES for (3-methylbenzotriazol-5-yl)methanesulfonyl chloride is Cn1nnc2ccc(CS(=O)(=O)Cl)cc21.
What is the InChIKey of (3-methylbenzotriazol-5-yl)methanesulfonyl chloride?
The InChIKey is XHKCYSFBHFYABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O2S/c1-12-8-4-6(5-15(9,13)14)2-3-7(8)10-11-12/h2-4H,5H2,1H3.
What are the key properties of (3-methylbenzotriazol-5-yl)methanesulfonyl chloride?
(3-methylbenzotriazol-5-yl)methanesulfonyl chloride has a molecular weight of 245.69 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylbenzotriazol-5-yl)methanesulfonyl chloride is sourced from PubChem (CID 84705364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).