6-tert-butyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]-5-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylamino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole

C59H92N6O4S — CID 20606968

IUPAC6-tert-butyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]-5-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylamino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1CNc1cc(NS(=O)Oc2cc(C(C)(C)CC(C)(C)C)ccc2OCCCCCCCC)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C59H92N6O4S/c1-16-18-20-22-24-26-32-67-49-30-28-45(58(12,13)41-55(3,4)5)34-44(49)40-60-47-35-43(54-61-53-39-52(57(9,10)11)62-65(53)63-54)36-48(38-47)64-70(66)69-51-37-46(59(14,15)42-56(6,7)8)29-31-50(51)68-33-27-25-23-21-19-17-2/h28-31,34-39,60,62,64H,16-27,32-33,40-42H2,1-15H3
InChIKeyZIYVPLQVTMNDBF-UHFFFAOYSA-N
MW981.49 g/mol
LogP16.61
Rot. Bonds28

About 6-tert-butyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]-5-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylamino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole

6-tert-butyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]-5-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylamino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole (PubChem CID 20606968) has the molecular formula C59H92N6O4S and a molecular weight of 981.49 g/mol. Its IUPAC name is 6-tert-butyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]-5-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylamino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole.

Molecular Properties

Compound Name6-tert-butyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]-5-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylamino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole
PubChem CID20606968
Molecular FormulaC59H92N6O4S
Molecular Weight981.49 g/mol
Exact Mass980.69
IUPAC Name6-tert-butyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]-5-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylamino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1CNc1cc(NS(=O)Oc2cc(C(C)(C)CC(C)(C)C)ccc2OCCCCCCCC)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C59H92N6O4S/c1-16-18-20-22-24-26-32-67-49-30-28-45(58(12,13)41-55(3,4)5)34-44(49)40-60-47-35-43(54-61-53-39-52(57(9,10)11)62-65(53)63-54)36-48(38-47)64-70(66)69-51-37-46(59(14,15)42-56(6,7)8)29-31-50(51)68-33-27-25-23-21-19-17-2/h28-31,34-39,60,62,64H,16-27,32-33,40-42H2,1-15H3
InChIKeyZIYVPLQVTMNDBF-UHFFFAOYSA-N
XLogP16.61
TPSA114.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.49
LogP ≤ 516.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]-5-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylamino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]-5-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylamino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
The IUPAC name of 6-tert-butyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]-5-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylamino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole (CID 20606968) is 6-tert-butyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]-5-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylamino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole.
What is the SMILES notation for 6-tert-butyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]-5-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylamino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
The canonical SMILES for 6-tert-butyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]-5-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylamino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole is CCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1CNc1cc(NS(=O)Oc2cc(C(C)(C)CC(C)(C)C)ccc2OCCCCCCCC)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1.
What is the InChIKey of 6-tert-butyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]-5-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylamino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
The InChIKey is ZIYVPLQVTMNDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H92N6O4S/c1-16-18-20-22-24-26-32-67-49-30-28-45(58(12,13)41-55(3,4)5)34-44(49)40-60-47-35-43(54-61-53-39-52(57(9,10)11)62-65(53)63-54)36-48(38-47)64-70(66)69-51-37-46(59(14,15)42-56(6,7)8)29-31-50(51)68-33-27-25-23-21-19-17-2/h28-31,34-39,60,62,64H,16-27,32-33,40-42H2,1-15H3.
What are the key properties of 6-tert-butyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]-5-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylamino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
6-tert-butyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]-5-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylamino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole has a molecular weight of 981.49 g/mol, XLogP of 16.61, 28 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[3-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]-5-[[2-octoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methylamino]phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole is sourced from PubChem (CID 20606968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).