6-tert-butyl-3-[2-[[5-(3-hydroxypropyl)-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[(2-methoxy-5-methylphenoxy)sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]-4-methylphenoxy]-N-methylsulfonylpropanamide;(4-methylphenyl) 2-[6-(4-methyloxan-4-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propanoate

C81H112N20O15S4 — CID 91301689

About 6-tert-butyl-3-[2-[[5-(3-hydroxypropyl)-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[(2-methoxy-5-methylphenoxy)sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]-4-methylphenoxy]-N-methylsulfonylpropanamide;(4-methylphenyl) 2-[6-(4-methyloxan-4-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propanoate

6-tert-butyl-3-[2-[[5-(3-hydroxypropyl)-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[(2-methoxy-5-methylphenoxy)sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]-4-methylphenoxy]-N-methylsulfonylpropanamide;(4-methylphenyl) 2-[6-(4-methyloxan-4-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propanoate (PubChem CID 91301689) has the molecular formula C81H112N20O15S4 and a molecular weight of 1734.18 g/mol. Its IUPAC name is 6-tert-butyl-3-[2-[[5-(3-hydroxypropyl)-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[(2-methoxy-5-methylphenoxy)sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]-4-methylphenoxy]-N-methylsulfonylpropanamide;(4-methylphenyl) 2-[6-(4-methyloxan-4-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propanoate.

Molecular Properties

• Compound Name: 6-tert-butyl-3-[2-[[5-(3-hydroxypropyl)-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[(2-methoxy-5-methylphenoxy)sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]-4-methylphenoxy]-N-methylsulfonylpropanamide;(4-methylphenyl) 2-[6-(4-methyloxan-4-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propanoate
• PubChem CID: 91301689
• Molecular Formula: C81H112N20O15S4
• Molecular Weight: 1734.18 g/mol
• Exact Mass: 1732.75
• IUPAC Name: 6-tert-butyl-3-[2-[[5-(3-hydroxypropyl)-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[(2-methoxy-5-methylphenoxy)sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]-4-methylphenoxy]-N-methylsulfonylpropanamide;(4-methylphenyl) 2-[6-(4-methyloxan-4-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propanoate
• SMILES: CCC(CNS(=O)Oc1cc(C)ccc1OC(C)C(=O)NS(C)(=O)=O)c1nnc2cc(C(C)(C)C)[nH]n12.COc1ccc(C)cc1OS(=O)NC(C)c1nnc2cc(C(C)(C)C)[nH]n12.Cc1ccc(CCCO)cc1OS(=O)NCCc1nnc2cc(C(C)(C)C)[nH]n12.Cc1ccc(OC(=O)C(C)c2nnc3cc(C4(C)CCOCC4)[nH]n23)cc1
• InChI: InChI=1S/C23H34N6O6S2.C20H29N5O3S.C20H24N4O3.C18H25N5O3S/c1-8-16(21-26-25-20-12-19(23(4,5)6)27-29(20)21)13-24-36(31)35-18-11-14(2)9-10-17(18)34-15(3)22(30)28-37(7,32)33;1-14-7-8-15(6-5-11-26)12-16(14)28-29(27)21-10-9-18-22-23-19-13-17(20(2,3)4)24-25(18)19;1-13-4-6-15(7-5-13)27-19(25)14(2)18-22-21-17-12-16(23-24(17)18)20(3)8-10-26-11-9-20;1-11-7-8-13(25-6)14(9-11)26-27(24)22-12(2)17-20-19-16-10-15(18(3,4)5)21-23(16)17/h9-12,15-16,24,27H,8,13H2,1-7H3,(H,28,30);7-8,12-13,21,24,26H,5-6,9-11H2,1-4H3;4-7,12,14,23H,8-11H2,1-3H3;7-10,12,21-22H,1-6H3
• InChIKey: YJGRHUNMMSZBJG-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 436.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 30
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1734.18
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[2-[[5-(3-hydroxypropyl)-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[(2-methoxy-5-methylphenoxy)sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]-4-methylphenoxy]-N-methylsulfonylpropanamide;(4-methylphenyl) 2-[6-(4-methyloxan-4-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propanoate?

The IUPAC name of 6-tert-butyl-3-[2-[[5-(3-hydroxypropyl)-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[(2-methoxy-5-methylphenoxy)sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]-4-methylphenoxy]-N-methylsulfonylpropanamide;(4-methylphenyl) 2-[6-(4-methyloxan-4-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propanoate (CID 91301689) is 6-tert-butyl-3-[2-[[5-(3-hydroxypropyl)-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[(2-methoxy-5-methylphenoxy)sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]-4-methylphenoxy]-N-methylsulfonylpropanamide;(4-methylphenyl) 2-[6-(4-methyloxan-4-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propanoate.

What is the SMILES notation for 6-tert-butyl-3-[2-[[5-(3-hydroxypropyl)-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[(2-methoxy-5-methylphenoxy)sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]-4-methylphenoxy]-N-methylsulfonylpropanamide;(4-methylphenyl) 2-[6-(4-methyloxan-4-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propanoate?

The canonical SMILES for 6-tert-butyl-3-[2-[[5-(3-hydroxypropyl)-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[(2-methoxy-5-methylphenoxy)sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]-4-methylphenoxy]-N-methylsulfonylpropanamide;(4-methylphenyl) 2-[6-(4-methyloxan-4-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propanoate is CCC(CNS(=O)Oc1cc(C)ccc1OC(C)C(=O)NS(C)(=O)=O)c1nnc2cc(C(C)(C)C)[nH]n12.COc1ccc(C)cc1OS(=O)NC(C)c1nnc2cc(C(C)(C)C)[nH]n12.Cc1ccc(CCCO)cc1OS(=O)NCCc1nnc2cc(C(C)(C)C)[nH]n12.Cc1ccc(OC(=O)C(C)c2nnc3cc(C4(C)CCOCC4)[nH]n23)cc1.

What is the InChIKey of 6-tert-butyl-3-[2-[[5-(3-hydroxypropyl)-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[(2-methoxy-5-methylphenoxy)sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]-4-methylphenoxy]-N-methylsulfonylpropanamide;(4-methylphenyl) 2-[6-(4-methyloxan-4-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propanoate?

The InChIKey is YJGRHUNMMSZBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O6S2.C20H29N5O3S.C20H24N4O3.C18H25N5O3S/c1-8-16(21-26-25-20-12-19(23(4,5)6)27-29(20)21)13-24-36(31)35-18-11-14(2)9-10-17(18)34-15(3)22(30)28-37(7,32)33;1-14-7-8-15(6-5-11-26)12-16(14)28-29(27)21-10-9-18-22-23-19-13-17(20(2,3)4)24-25(18)19;1-13-4-6-15(7-5-13)27-19(25)14(2)18-22-21-17-12-16(23-24(17)18)20(3)8-10-26-11-9-20;1-11-7-8-13(25-6)14(9-11)26-27(24)22-12(2)17-20-19-16-10-15(18(3,4)5)21-23(16)17/h9-12,15-16,24,27H,8,13H2,1-7H3,(H,28,30);7-8,12-13,21,24,26H,5-6,9-11H2,1-4H3;4-7,12,14,23H,8-11H2,1-3H3;7-10,12,21-22H,1-6H3.

What are the key properties of 6-tert-butyl-3-[2-[[5-(3-hydroxypropyl)-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[(2-methoxy-5-methylphenoxy)sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]-4-methylphenoxy]-N-methylsulfonylpropanamide;(4-methylphenyl) 2-[6-(4-methyloxan-4-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propanoate?

6-tert-butyl-3-[2-[[5-(3-hydroxypropyl)-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[(2-methoxy-5-methylphenoxy)sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]-4-methylphenoxy]-N-methylsulfonylpropanamide;(4-methylphenyl) 2-[6-(4-methyloxan-4-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propanoate has a molecular weight of 1734.18 g/mol, XLogP of 10.75, 30 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-3-[2-[[5-(3-hydroxypropyl)-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[(2-methoxy-5-methylphenoxy)sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]-4-methylphenoxy]-N-methylsulfonylpropanamide;(4-methylphenyl) 2-[6-(4-methyloxan-4-yl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propanoate is sourced from PubChem (CID 91301689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).