3-(chloromethyl)-4-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazole

C11H12ClN3O2S — CID 115398447

IUPAC3-(chloromethyl)-4-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazole
SMILESCn1c(CCl)nnc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H12ClN3O2S/c1-15-10(7-12)13-14-11(15)8-3-5-9(6-4-8)18(2,16)17/h3-6H,7H2,1-2H3
InChIKeyMPZNYKNRFQFBCN-UHFFFAOYSA-N
MW285.76 g/mol
LogP1.62
Rot. Bonds3

About 3-(chloromethyl)-4-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazole

3-(chloromethyl)-4-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazole (PubChem CID 115398447) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is 3-(chloromethyl)-4-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazole
PubChem CID115398447
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC Name3-(chloromethyl)-4-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazole
SMILESCn1c(CCl)nnc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H12ClN3O2S/c1-15-10(7-12)13-14-11(15)8-3-5-9(6-4-8)18(2,16)17/h3-6H,7H2,1-2H3
InChIKeyMPZNYKNRFQFBCN-UHFFFAOYSA-N
XLogP1.62
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-(chloromethyl)-4-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazole 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

[4-ethyl-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115396644
dichloromethane;1-methyl-4-methylsulfonylbenzene
CID 175095378
[4-(2-methylpropyl)-5-(4-methylsulfonylphenyl)-1,2,4-triazol-3-yl]methanol
CID 115397153
3-(3-bromo-4-fluorophenyl)-5-(chloromethyl)-4-methyl-1,2,4-triazole
CID 107958172
3-(chloromethyl)-5-(2,3-dihydro-1H-inden-5-yl)-4-methyl-1,2,4-triazole
CID 115398430
2-(chloromethyl)-1-methyl-5-methylsulfonylbenzimidazole
CID 70545396
3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole
CID 115398659
3-(chloromethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole
CID 115398022
3-(chloromethyl)-2-methyl-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine
CID 134497414
1-methyl-2-(4-methylsulfonylphenyl)-5-nitroimidazole
CID 22998231
4-(2-methylpropyl)-3-(4-methylsulfonylphenyl)-1,2,4-triazole
CID 115395713
5-(chloromethyl)-2-(4-methylsulfonylphenyl)pyridine
CID 146419326

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazole (CID 115398447) is 3-(chloromethyl)-4-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazole is Cn1c(CCl)nnc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(chloromethyl)-4-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazole?
The InChIKey is MPZNYKNRFQFBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S/c1-15-10(7-12)13-14-11(15)8-3-5-9(6-4-8)18(2,16)17/h3-6H,7H2,1-2H3.
What are the key properties of 3-(chloromethyl)-4-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazole?
3-(chloromethyl)-4-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazole has a molecular weight of 285.76 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-methyl-5-(4-methylsulfonylphenyl)-1,2,4-triazole is sourced from PubChem (CID 115398447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).