2-[3,5-bis[(5-tert-butyl-2-octoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole

C50H74N6O6S2 — CID 18731211

IUPAC2-[3,5-bis[(5-tert-butyl-2-octoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCCCCCCCCOc1ccc(C(C)(C)C)cc1OS(=O)Nc1cc(NS(=O)Oc2cc(C(C)(C)C)ccc2OCCCCCCCC)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C50H74N6O6S2/c1-12-14-16-18-20-22-28-59-41-26-24-37(48(3,4)5)32-43(41)61-63(57)54-39-30-36(47-51-46-35-45(50(9,10)11)52-56(46)53-47)31-40(34-39)55-64(58)62-44-33-38(49(6,7)8)25-27-42(44)60-29-23-21-19-17-15-13-2/h24-27,30-35,52,54-55H,12-23,28-29H2,1-11H3
InChIKeyNESSCDHYFYUYTI-UHFFFAOYSA-N
MW919.31 g/mol
LogP13.23
Rot. Bonds25

About 2-[3,5-bis[(5-tert-butyl-2-octoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole

2-[3,5-bis[(5-tert-butyl-2-octoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole (PubChem CID 18731211) has the molecular formula C50H74N6O6S2 and a molecular weight of 919.31 g/mol. Its IUPAC name is 2-[3,5-bis[(5-tert-butyl-2-octoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole.

Molecular Properties

Compound Name2-[3,5-bis[(5-tert-butyl-2-octoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole
PubChem CID18731211
Molecular FormulaC50H74N6O6S2
Molecular Weight919.31 g/mol
Exact Mass918.51
IUPAC Name2-[3,5-bis[(5-tert-butyl-2-octoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCCCCCCCCOc1ccc(C(C)(C)C)cc1OS(=O)Nc1cc(NS(=O)Oc2cc(C(C)(C)C)ccc2OCCCCCCCC)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1
InChIInChI=1S/C50H74N6O6S2/c1-12-14-16-18-20-22-28-59-41-26-24-37(48(3,4)5)32-43(41)61-63(57)54-39-30-36(47-51-46-35-45(50(9,10)11)52-56(46)53-47)31-40(34-39)55-64(58)62-44-33-38(49(6,7)8)25-27-42(44)60-29-23-21-19-17-15-13-2/h24-27,30-35,52,54-55H,12-23,28-29H2,1-11H3
InChIKeyNESSCDHYFYUYTI-UHFFFAOYSA-N
XLogP13.23
TPSA141.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.31
LogP ≤ 513.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[(5-tert-butyl-2-octoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole?
The IUPAC name of 2-[3,5-bis[(5-tert-butyl-2-octoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole (CID 18731211) is 2-[3,5-bis[(5-tert-butyl-2-octoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole.
What is the SMILES notation for 2-[3,5-bis[(5-tert-butyl-2-octoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole?
The canonical SMILES for 2-[3,5-bis[(5-tert-butyl-2-octoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole is CCCCCCCCOc1ccc(C(C)(C)C)cc1OS(=O)Nc1cc(NS(=O)Oc2cc(C(C)(C)C)ccc2OCCCCCCCC)cc(-c2nc3cc(C(C)(C)C)[nH]n3n2)c1.
What is the InChIKey of 2-[3,5-bis[(5-tert-butyl-2-octoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole?
The InChIKey is NESSCDHYFYUYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H74N6O6S2/c1-12-14-16-18-20-22-28-59-41-26-24-37(48(3,4)5)32-43(41)61-63(57)54-39-30-36(47-51-46-35-45(50(9,10)11)52-56(46)53-47)31-40(34-39)55-64(58)62-44-33-38(49(6,7)8)25-27-42(44)60-29-23-21-19-17-15-13-2/h24-27,30-35,52,54-55H,12-23,28-29H2,1-11H3.
What are the key properties of 2-[3,5-bis[(5-tert-butyl-2-octoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole?
2-[3,5-bis[(5-tert-butyl-2-octoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole has a molecular weight of 919.31 g/mol, XLogP of 13.23, 25 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[(5-tert-butyl-2-octoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole is sourced from PubChem (CID 18731211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).