3,4-dimethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole

C12H15N3O2S — CID 75418963

IUPAC3,4-dimethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
SMILESCc1ccc(S(=O)(=O)Cc2nnc(C)n2C)cc1
InChIInChI=1S/C12H15N3O2S/c1-9-4-6-11(7-5-9)18(16,17)8-12-14-13-10(2)15(12)3/h4-7H,8H2,1-3H3
InChIKeyJHCRPEBFZOMSMR-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.41
Rot. Bonds3

About 3,4-dimethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole

3,4-dimethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole (PubChem CID 75418963) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 3,4-dimethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dimethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
PubChem CID75418963
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name3,4-dimethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
SMILESCc1ccc(S(=O)(=O)Cc2nnc(C)n2C)cc1
InChIInChI=1S/C12H15N3O2S/c1-9-4-6-11(7-5-9)18(16,17)8-12-14-13-10(2)15(12)3/h4-7H,8H2,1-3H3
InChIKeyJHCRPEBFZOMSMR-UHFFFAOYSA-N
XLogP1.41
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
The IUPAC name of 3,4-dimethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole (CID 75418963) is 3,4-dimethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole.
What is the SMILES notation for 3,4-dimethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
The canonical SMILES for 3,4-dimethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole is Cc1ccc(S(=O)(=O)Cc2nnc(C)n2C)cc1.
What is the InChIKey of 3,4-dimethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
The InChIKey is JHCRPEBFZOMSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-9-4-6-11(7-5-9)18(16,17)8-12-14-13-10(2)15(12)3/h4-7H,8H2,1-3H3.
What are the key properties of 3,4-dimethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
3,4-dimethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole has a molecular weight of 265.34 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole is sourced from PubChem (CID 75418963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).