4-(4-tert-butyl-2-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole

C22H27N3O4S — CID 160604411

IUPAC4-(4-tert-butyl-2-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole
SMILESCOc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3C)c2C)c1
InChIInChI=1S/C22H27N3O4S/c1-14-12-16(22(3,4)5)8-11-20(14)30(26,27)21-15(2)25(24-23-21)18-13-17(28-6)9-10-19(18)29-7/h8-13H,1-7H3
InChIKeyFZDDSNTZXWKISG-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.03
Rot. Bonds5

About 4-(4-tert-butyl-2-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole

4-(4-tert-butyl-2-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole (PubChem CID 160604411) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 4-(4-tert-butyl-2-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole.

Molecular Properties

Compound Name4-(4-tert-butyl-2-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole
PubChem CID160604411
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name4-(4-tert-butyl-2-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole
SMILESCOc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3C)c2C)c1
InChIInChI=1S/C22H27N3O4S/c1-14-12-16(22(3,4)5)8-11-20(14)30(26,27)21-15(2)25(24-23-21)18-13-17(28-6)9-10-19(18)29-7/h8-13H,1-7H3
InChIKeyFZDDSNTZXWKISG-UHFFFAOYSA-N
XLogP4.03
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-sulfonyl chloride
CID 169248208
4-(4-tert-butylphenyl)sulfonyl-1-(5-fluoro-2-methoxyphenyl)-5-methyltriazole
CID 164621034
4-(4-tert-butylphenyl)sulfonyl-1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole;4-(4-tert-butylphenyl)sulfonyl-5-(chloromethyl)-1-(2,5-dimethoxyphenyl)triazole
CID 161011216
4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]benzenesulfonamide
CID 169248063
3-tert-butyl-6-[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]sulfonyl-2-methylphenol;4-(4-tert-butyl-3-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole;2-[4-(4-tert-butyl-3-methylphenyl)sulfonyl-5-methyltriazol-1-yl]benzene-1,4-diol;bis(2-[4-(4-tert-butyl-3-methylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenol);3-[4-(4-tert-butyl-3-methylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenol
CID 159958951
(1R)-1-[3-[4-(4-tert-butylphenyl)sulfonyl-5-methyltriazol-1-yl]-4-methoxyphenyl]ethanol
CID 164624492
5-(4-tert-butylphenyl)sulfonyl-3-(2,5-dimethoxyphenyl)-N,N-diethyltriazol-4-amine
CID 130472111
4-tert-butyl-N-[[1-(2,5-dimethoxyphenyl)-5-methyltriazol-4-yl]-hydroxymethyl]benzenesulfonamide
CID 169248099
1-(2-methoxy-5-methylphenyl)-5-methyl-4-(4-methylphenyl)sulfonyltriazole
CID 7245378
[4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate
CID 169247962
4-(4-tert-butylphenyl)sulfonyl-1-(2,5-dimethoxy-4-prop-1-en-2-ylphenyl)-5-methyltriazole
CID 130472405
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 82198687

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-2-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole?
The IUPAC name of 4-(4-tert-butyl-2-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole (CID 160604411) is 4-(4-tert-butyl-2-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole.
What is the SMILES notation for 4-(4-tert-butyl-2-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole?
The canonical SMILES for 4-(4-tert-butyl-2-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole is COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)cc3C)c2C)c1.
What is the InChIKey of 4-(4-tert-butyl-2-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole?
The InChIKey is FZDDSNTZXWKISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-14-12-16(22(3,4)5)8-11-20(14)30(26,27)21-15(2)25(24-23-21)18-13-17(28-6)9-10-19(18)29-7/h8-13H,1-7H3.
What are the key properties of 4-(4-tert-butyl-2-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole?
4-(4-tert-butyl-2-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole has a molecular weight of 429.54 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-2-methylphenyl)sulfonyl-1-(2,5-dimethoxyphenyl)-5-methyltriazole is sourced from PubChem (CID 160604411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).