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

C127H152N18O25S6 — CID 159958951

About 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

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 (PubChem CID 159958951) has the molecular formula C127H152N18O25S6 and a molecular weight of 2523.12 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159958951
• Molecular Formula: C127H152N18O25S6
• Molecular Weight: 2523.12 g/mol
• Exact Mass: 2520.95
• IUPAC Name: 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
• SMILES: COc1ccc(O)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)c(C)c3)c2C)c1.COc1ccc(O)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)c(C)c3)c2C)c1.COc1ccc(O)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)c(C)c2)c1C.COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)c(C)c3)c2C)c1.COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)c(C)c3O)c2C)c1.Cc1cc(S(=O)(=O)c2nnn(-c3cc(O)ccc3O)c2C)ccc1C(C)(C)C
• InChI: InChI=1S/C22H27N3O5S.C22H27N3O4S.3C21H25N3O4S.C20H23N3O4S/c1-13-16(22(3,4)5)9-11-19(20(13)26)31(27,28)21-14(2)25(24-23-21)17-12-15(29-6)8-10-18(17)30-7;1-14-12-17(9-10-18(14)22(3,4)5)30(26,27)21-15(2)25(24-23-21)19-13-16(28-6)8-11-20(19)29-7;2*1-13-11-16(8-9-17(13)21(3,4)5)29(26,27)20-14(2)24(23-22-20)18-12-15(28-6)7-10-19(18)25;1-13-11-16(8-9-17(13)21(3,4)5)29(26,27)20-14(2)24(23-22-20)18-12-15(25)7-10-19(18)28-6;1-12-10-15(7-8-16(12)20(3,4)5)28(26,27)19-13(2)23(22-21-19)17-11-14(24)6-9-18(17)25/h8-12,26H,1-7H3;8-13H,1-7H3;3*7-12,25H,1-6H3;6-11,24-25H,1-5H3
• InChIKey: ODBOFILZLGAVII-UHFFFAOYSA-N
• XLogP: 22.38
• TPSA: 575.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 43
• Rotatable Bonds: 25
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2523.12
LogP ≤ 5	22.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(O)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)c(C)c3)c2C)c1.COc1ccc(O)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)c(C)c3)c2C)c1.COc1ccc(O)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)c(C)c2)c1C.COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)c(C)c3)c2C)c1.COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccc(C(C)(C)C)c(C)c3O)c2C)c1.Cc1cc(S(=O)(=O)c2nnn(-c3cc(O)ccc3O)c2C)ccc1C(C)(C)C.

What is the InChIKey of 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?

The InChIKey is ODBOFILZLGAVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S.C22H27N3O4S.3C21H25N3O4S.C20H23N3O4S/c1-13-16(22(3,4)5)9-11-19(20(13)26)31(27,28)21-14(2)25(24-23-21)17-12-15(29-6)8-10-18(17)30-7;1-14-12-17(9-10-18(14)22(3,4)5)30(26,27)21-15(2)25(24-23-21)19-13-16(28-6)8-11-20(19)29-7;2*1-13-11-16(8-9-17(13)21(3,4)5)29(26,27)20-14(2)24(23-22-20)18-12-15(28-6)7-10-19(18)25;1-13-11-16(8-9-17(13)21(3,4)5)29(26,27)20-14(2)24(23-22-20)18-12-15(25)7-10-19(18)28-6;1-12-10-15(7-8-16(12)20(3,4)5)28(26,27)19-13(2)23(22-21-19)17-11-14(24)6-9-18(17)25/h8-12,26H,1-7H3;8-13H,1-7H3;3*7-12,25H,1-6H3;6-11,24-25H,1-5H3.

What are the key properties of 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?

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 has a molecular weight of 2523.12 g/mol, XLogP of 22.38, 25 rotatable bonds, 6 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159958951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).