5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole

C15H21N3O2S — CID 154739539

IUPAC5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole
SMILESCc1cc(C(C)(C)C)cc(C)c1CS(=O)(=O)c1ncn[nH]1
InChIInChI=1S/C15H21N3O2S/c1-10-6-12(15(3,4)5)7-11(2)13(10)8-21(19,20)14-16-9-17-18-14/h6-7,9H,8H2,1-5H3,(H,16,17,18)
InChIKeyRTLZKMMEQIOMAL-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.69
Rot. Bonds3

About 5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole

5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole (PubChem CID 154739539) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole
PubChem CID154739539
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole
SMILESCc1cc(C(C)(C)C)cc(C)c1CS(=O)(=O)c1ncn[nH]1
InChIInChI=1S/C15H21N3O2S/c1-10-6-12(15(3,4)5)7-11(2)13(10)8-21(19,20)14-16-9-17-18-14/h6-7,9H,8H2,1-5H3,(H,16,17,18)
InChIKeyRTLZKMMEQIOMAL-UHFFFAOYSA-N
XLogP2.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole (CID 154739539) is 5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole is Cc1cc(C(C)(C)C)cc(C)c1CS(=O)(=O)c1ncn[nH]1.
What is the InChIKey of 5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole?
The InChIKey is RTLZKMMEQIOMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-10-6-12(15(3,4)5)7-11(2)13(10)8-21(19,20)14-16-9-17-18-14/h6-7,9H,8H2,1-5H3,(H,16,17,18).
What are the key properties of 5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole?
5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole has a molecular weight of 307.42 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfonyl]-1H-1,2,4-triazole is sourced from PubChem (CID 154739539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).