5-[(3,4-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole

C11H13N3O2S — CID 166228737

IUPAC5-[(3,4-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole
SMILESCc1ccc(CS(=O)(=O)c2ncn[nH]2)cc1C
InChIInChI=1S/C11H13N3O2S/c1-8-3-4-10(5-9(8)2)6-17(15,16)11-12-7-13-14-11/h3-5,7H,6H2,1-2H3,(H,12,13,14)
InChIKeyGLDTVVYBRDVLAT-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.40
Rot. Bonds3

About 5-[(3,4-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole

5-[(3,4-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole (PubChem CID 166228737) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3,4-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole
PubChem CID166228737
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name5-[(3,4-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole
SMILESCc1ccc(CS(=O)(=O)c2ncn[nH]2)cc1C
InChIInChI=1S/C11H13N3O2S/c1-8-3-4-10(5-9(8)2)6-17(15,16)11-12-7-13-14-11/h3-5,7H,6H2,1-2H3,(H,12,13,14)
InChIKeyGLDTVVYBRDVLAT-UHFFFAOYSA-N
XLogP1.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(3,4-dimethylphenyl)methylsulfonyl]-1H-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

5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole
CID 154739539
1,2-dimethyl-4-(methylsulfonylmethyl)benzene
CID 89331302
3-ethyl-4-(1H-1,2,4-triazol-5-ylsulfonylmethyl)-1,2-oxazole
CID 166241094
N-[(3,4-dimethylphenyl)methyl]-1-(4-fluorophenyl)methanesulfonamide
CID 110779627
[4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-methylphenyl]methanamine
CID 114486133
3-[(3,4-dimethylphenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81197359
2-(3-methoxy-4-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54885247
2,5-dimethyl-N-(1H-1,2,4-triazol-5-yl)benzenesulfonamide
CID 55153733
3-[(3,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190952
5-(ethylsulfonylmethyl)-2-methylaniline
CID 117221652
2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene
CID 167629819
[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine
CID 114484719

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(3,4-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole (CID 166228737) is 5-[(3,4-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(3,4-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(3,4-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole is Cc1ccc(CS(=O)(=O)c2ncn[nH]2)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole?
The InChIKey is GLDTVVYBRDVLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-8-3-4-10(5-9(8)2)6-17(15,16)11-12-7-13-14-11/h3-5,7H,6H2,1-2H3,(H,12,13,14).
What are the key properties of 5-[(3,4-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole?
5-[(3,4-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole has a molecular weight of 251.31 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole is sourced from PubChem (CID 166228737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).