2-methylbenzotriazole-4-sulfonyl chloride

C7H6ClN3O2S — CID 55279547

IUPAC2-methylbenzotriazole-4-sulfonyl chloride
SMILESCn1nc2cccc(S(=O)(=O)Cl)c2n1
InChIInChI=1S/C7H6ClN3O2S/c1-11-9-5-3-2-4-6(7(5)10-11)14(8,12)13/h2-4H,1H3
InChIKeyQZQHYAJAYCBGFU-UHFFFAOYSA-N
MW231.66 g/mol
LogP0.90
Rot. Bonds1

About 2-methylbenzotriazole-4-sulfonyl chloride

2-methylbenzotriazole-4-sulfonyl chloride (PubChem CID 55279547) has the molecular formula C7H6ClN3O2S and a molecular weight of 231.66 g/mol. Its IUPAC name is 2-methylbenzotriazole-4-sulfonyl chloride.

Molecular Properties

Compound Name2-methylbenzotriazole-4-sulfonyl chloride
PubChem CID55279547
Molecular FormulaC7H6ClN3O2S
Molecular Weight231.66 g/mol
Exact Mass230.99
IUPAC Name2-methylbenzotriazole-4-sulfonyl chloride
SMILESCn1nc2cccc(S(=O)(=O)Cl)c2n1
InChIInChI=1S/C7H6ClN3O2S/c1-11-9-5-3-2-4-6(7(5)10-11)14(8,12)13/h2-4H,1H3
InChIKeyQZQHYAJAYCBGFU-UHFFFAOYSA-N
XLogP0.90
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.66
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methylbenzotriazole-4-sulfonyl chloride with MolForge

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

Launch Full Analysis

Related Compounds

1-(Phenylsulfonyl)-1H-benzotriazole
CID 750248
2,1,3-Benzothiadiazole, 4-chlorosulfonyl-
CID 2735459
1-Hydroxy-N,N-dimethyl-1H-benzotriazole-6-sulfonamide
CID 2440022
1-Methanesulfonyl-1H-benzotriazole
CID 792044
2,1,3-Benzothiadiazole-4-sulfonamide
CID 1382090
N,N-Dimethyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 541928
N,N-Diethyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 551831
N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 660674
N-isopropyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 758960
1H-Benzotriazole-4-sulfonic acid
CID 6409780
2,1,3-Benzoxadiazole-4-sulfonyl chloride
CID 2735446
N-tert-butyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3236846

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzotriazole-4-sulfonyl chloride?
The IUPAC name of 2-methylbenzotriazole-4-sulfonyl chloride (CID 55279547) is 2-methylbenzotriazole-4-sulfonyl chloride.
What is the SMILES notation for 2-methylbenzotriazole-4-sulfonyl chloride?
The canonical SMILES for 2-methylbenzotriazole-4-sulfonyl chloride is Cn1nc2cccc(S(=O)(=O)Cl)c2n1.
What is the InChIKey of 2-methylbenzotriazole-4-sulfonyl chloride?
The InChIKey is QZQHYAJAYCBGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O2S/c1-11-9-5-3-2-4-6(7(5)10-11)14(8,12)13/h2-4H,1H3.
What are the key properties of 2-methylbenzotriazole-4-sulfonyl chloride?
2-methylbenzotriazole-4-sulfonyl chloride has a molecular weight of 231.66 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzotriazole-4-sulfonyl chloride is sourced from PubChem (CID 55279547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).