3-[(3,4-dimethylphenyl)sulfonylmethyl]-5-ethyl-4-methyl-1,2,4-triazole

C14H19N3O2S — CID 71905720

IUPAC3-[(3,4-dimethylphenyl)sulfonylmethyl]-5-ethyl-4-methyl-1,2,4-triazole
SMILESCCc1nnc(CS(=O)(=O)c2ccc(C)c(C)c2)n1C
InChIInChI=1S/C14H19N3O2S/c1-5-13-15-16-14(17(13)4)9-20(18,19)12-7-6-10(2)11(3)8-12/h6-8H,5,9H2,1-4H3
InChIKeyMDKNQJVNVVLTGL-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.97
Rot. Bonds4

About 3-[(3,4-dimethylphenyl)sulfonylmethyl]-5-ethyl-4-methyl-1,2,4-triazole

3-[(3,4-dimethylphenyl)sulfonylmethyl]-5-ethyl-4-methyl-1,2,4-triazole (PubChem CID 71905720) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)sulfonylmethyl]-5-ethyl-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)sulfonylmethyl]-5-ethyl-4-methyl-1,2,4-triazole
PubChem CID71905720
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name3-[(3,4-dimethylphenyl)sulfonylmethyl]-5-ethyl-4-methyl-1,2,4-triazole
SMILESCCc1nnc(CS(=O)(=O)c2ccc(C)c(C)c2)n1C
InChIInChI=1S/C14H19N3O2S/c1-5-13-15-16-14(17(13)4)9-20(18,19)12-7-6-10(2)11(3)8-12/h6-8H,5,9H2,1-4H3
InChIKeyMDKNQJVNVVLTGL-UHFFFAOYSA-N
XLogP1.97
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3,4-dimethylphenyl)sulfonylmethyl]-5-ethyl-4-methyl-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

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)sulfonylmethyl]-5-ethyl-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(3,4-dimethylphenyl)sulfonylmethyl]-5-ethyl-4-methyl-1,2,4-triazole (CID 71905720) is 3-[(3,4-dimethylphenyl)sulfonylmethyl]-5-ethyl-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)sulfonylmethyl]-5-ethyl-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(3,4-dimethylphenyl)sulfonylmethyl]-5-ethyl-4-methyl-1,2,4-triazole is CCc1nnc(CS(=O)(=O)c2ccc(C)c(C)c2)n1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)sulfonylmethyl]-5-ethyl-4-methyl-1,2,4-triazole?
The InChIKey is MDKNQJVNVVLTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-5-13-15-16-14(17(13)4)9-20(18,19)12-7-6-10(2)11(3)8-12/h6-8H,5,9H2,1-4H3.
What are the key properties of 3-[(3,4-dimethylphenyl)sulfonylmethyl]-5-ethyl-4-methyl-1,2,4-triazole?
3-[(3,4-dimethylphenyl)sulfonylmethyl]-5-ethyl-4-methyl-1,2,4-triazole has a molecular weight of 293.39 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)sulfonylmethyl]-5-ethyl-4-methyl-1,2,4-triazole is sourced from PubChem (CID 71905720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).