4-(3,4-dimethylphenyl)-3-methyl-5-methylsulfonyl-1,2,4-triazole

C12H15N3O2S — CID 58662464

IUPAC4-(3,4-dimethylphenyl)-3-methyl-5-methylsulfonyl-1,2,4-triazole
SMILESCc1ccc(-n2c(C)nnc2S(C)(=O)=O)cc1C
InChIInChI=1S/C12H15N3O2S/c1-8-5-6-11(7-9(8)2)15-10(3)13-14-12(15)18(4,16)17/h5-7H,1-4H3
InChIKeyAPVSMDCCTAWXMB-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.60
Rot. Bonds2

About 4-(3,4-dimethylphenyl)-3-methyl-5-methylsulfonyl-1,2,4-triazole

4-(3,4-dimethylphenyl)-3-methyl-5-methylsulfonyl-1,2,4-triazole (PubChem CID 58662464) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-3-methyl-5-methylsulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-3-methyl-5-methylsulfonyl-1,2,4-triazole
PubChem CID58662464
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name4-(3,4-dimethylphenyl)-3-methyl-5-methylsulfonyl-1,2,4-triazole
SMILESCc1ccc(-n2c(C)nnc2S(C)(=O)=O)cc1C
InChIInChI=1S/C12H15N3O2S/c1-8-5-6-11(7-9(8)2)15-10(3)13-14-12(15)18(4,16)17/h5-7H,1-4H3
InChIKeyAPVSMDCCTAWXMB-UHFFFAOYSA-N
XLogP1.60
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-3-methyl-5-methylsulfonyl-1,2,4-triazole?
The IUPAC name of 4-(3,4-dimethylphenyl)-3-methyl-5-methylsulfonyl-1,2,4-triazole (CID 58662464) is 4-(3,4-dimethylphenyl)-3-methyl-5-methylsulfonyl-1,2,4-triazole.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-3-methyl-5-methylsulfonyl-1,2,4-triazole?
The canonical SMILES for 4-(3,4-dimethylphenyl)-3-methyl-5-methylsulfonyl-1,2,4-triazole is Cc1ccc(-n2c(C)nnc2S(C)(=O)=O)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-3-methyl-5-methylsulfonyl-1,2,4-triazole?
The InChIKey is APVSMDCCTAWXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-8-5-6-11(7-9(8)2)15-10(3)13-14-12(15)18(4,16)17/h5-7H,1-4H3.
What are the key properties of 4-(3,4-dimethylphenyl)-3-methyl-5-methylsulfonyl-1,2,4-triazole?
4-(3,4-dimethylphenyl)-3-methyl-5-methylsulfonyl-1,2,4-triazole has a molecular weight of 265.34 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-3-methyl-5-methylsulfonyl-1,2,4-triazole is sourced from PubChem (CID 58662464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).