1-(4-tert-butylphenyl)sulfonyl-3-ethoxy-5-(4-methylphenyl)-1,2,4-triazole

C21H25N3O3S — CID 42729444

IUPAC1-(4-tert-butylphenyl)sulfonyl-3-ethoxy-5-(4-methylphenyl)-1,2,4-triazole
SMILESCCOc1nc(-c2ccc(C)cc2)n(S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C21H25N3O3S/c1-6-27-20-22-19(16-9-7-15(2)8-10-16)24(23-20)28(25,26)18-13-11-17(12-14-18)21(3,4)5/h7-14H,6H2,1-5H3
InChIKeyBHBIEILXKOJDJH-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.19
Rot. Bonds5

About 1-(4-tert-butylphenyl)sulfonyl-3-ethoxy-5-(4-methylphenyl)-1,2,4-triazole

1-(4-tert-butylphenyl)sulfonyl-3-ethoxy-5-(4-methylphenyl)-1,2,4-triazole (PubChem CID 42729444) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-3-ethoxy-5-(4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-3-ethoxy-5-(4-methylphenyl)-1,2,4-triazole
PubChem CID42729444
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-3-ethoxy-5-(4-methylphenyl)-1,2,4-triazole
SMILESCCOc1nc(-c2ccc(C)cc2)n(S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C21H25N3O3S/c1-6-27-20-22-19(16-9-7-15(2)8-10-16)24(23-20)28(25,26)18-13-11-17(12-14-18)21(3,4)5/h7-14H,6H2,1-5H3
InChIKeyBHBIEILXKOJDJH-UHFFFAOYSA-N
XLogP4.19
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(4-tert-butylphenyl)-3-ethoxy-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
CID 42730295
1-(benzenesulfonyl)-5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazole
CID 42730228
1-(4-bromophenyl)sulfonyl-3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazole
CID 42729690
4-ethoxy-2,3-dimethyl-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrole
CID 101492715
1-(4-methylphenyl)sulfonyl-3,5-diphenyl-1,2,4-triazole
CID 86233643
3-(2-methylpropoxy)-5-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,4-triazole
CID 42729898
4-(4-tert-butylphenyl)-1-(4-methylphenyl)sulfonyltriazole
CID 171851935
5-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)sulfonyl-3-(2-methoxyethoxy)-1,2,4-triazole
CID 42730159
1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one
CID 3960635
5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine
CID 828557
1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazole
CID 42730160
4-tert-butyl-N-[3-(2-ethoxyethoxy)-1-methyl-4-(4-methylphenyl)pyrazol-5-yl]benzenesulfonamide
CID 22281930

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-3-ethoxy-5-(4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-3-ethoxy-5-(4-methylphenyl)-1,2,4-triazole (CID 42729444) is 1-(4-tert-butylphenyl)sulfonyl-3-ethoxy-5-(4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-3-ethoxy-5-(4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-3-ethoxy-5-(4-methylphenyl)-1,2,4-triazole is CCOc1nc(-c2ccc(C)cc2)n(S(=O)(=O)c2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-3-ethoxy-5-(4-methylphenyl)-1,2,4-triazole?
The InChIKey is BHBIEILXKOJDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-6-27-20-22-19(16-9-7-15(2)8-10-16)24(23-20)28(25,26)18-13-11-17(12-14-18)21(3,4)5/h7-14H,6H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-3-ethoxy-5-(4-methylphenyl)-1,2,4-triazole?
1-(4-tert-butylphenyl)sulfonyl-3-ethoxy-5-(4-methylphenyl)-1,2,4-triazole has a molecular weight of 399.52 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-3-ethoxy-5-(4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 42729444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).