2-[3-[(2,4-dioctoxyphenoxy)sulfinylamino]-5-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-6-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole

C57H88N6O7S2 — CID 18731209

IUPAC2-[3-[(2,4-dioctoxyphenoxy)sulfinylamino]-5-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-6-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCCCCCCCCOc1ccc(OS(=O)Nc2cc(NS(=O)Oc3ccc(CCCCCCCC)cc3OCCCCCCCC)cc(-c3nc4cc(C(C)C)[nH]n4n3)c2)c(OCCCCCCCC)c1
InChIInChI=1S/C57H88N6O7S2/c1-7-11-15-19-23-27-31-46-32-34-52(54(39-46)67-37-29-25-21-17-13-9-3)69-71(64)61-48-40-47(57-58-56-44-51(45(5)6)59-63(56)60-57)41-49(42-48)62-72(65)70-53-35-33-50(66-36-28-24-20-16-12-8-2)43-55(53)68-38-30-26-22-18-14-10-4/h32-35,39-45,59,61-62H,7-31,36-38H2,1-6H3
InChIKeyKPKWYAPRRJCXKE-UHFFFAOYSA-N
MW1033.50 g/mol
LogP16.11
Rot. Bonds41

About 2-[3-[(2,4-dioctoxyphenoxy)sulfinylamino]-5-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-6-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole

2-[3-[(2,4-dioctoxyphenoxy)sulfinylamino]-5-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-6-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole (PubChem CID 18731209) has the molecular formula C57H88N6O7S2 and a molecular weight of 1033.50 g/mol. Its IUPAC name is 2-[3-[(2,4-dioctoxyphenoxy)sulfinylamino]-5-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-6-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole.

Molecular Properties

Compound Name2-[3-[(2,4-dioctoxyphenoxy)sulfinylamino]-5-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-6-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole
PubChem CID18731209
Molecular FormulaC57H88N6O7S2
Molecular Weight1033.50 g/mol
Exact Mass1032.62
IUPAC Name2-[3-[(2,4-dioctoxyphenoxy)sulfinylamino]-5-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-6-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCCCCCCCCOc1ccc(OS(=O)Nc2cc(NS(=O)Oc3ccc(CCCCCCCC)cc3OCCCCCCCC)cc(-c3nc4cc(C(C)C)[nH]n4n3)c2)c(OCCCCCCCC)c1
InChIInChI=1S/C57H88N6O7S2/c1-7-11-15-19-23-27-31-46-32-34-52(54(39-46)67-37-29-25-21-17-13-9-3)69-71(64)61-48-40-47(57-58-56-44-51(45(5)6)59-63(56)60-57)41-49(42-48)62-72(65)70-53-35-33-50(66-36-28-24-20-16-12-8-2)43-55(53)68-38-30-26-22-18-14-10-4/h32-35,39-45,59,61-62H,7-31,36-38H2,1-6H3
InChIKeyKPKWYAPRRJCXKE-UHFFFAOYSA-N
XLogP16.11
TPSA150.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds41
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.50
LogP ≤ 516.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[3-[(2,4-dioctoxyphenoxy)sulfinylamino]-5-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-6-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,4-dioctoxyphenoxy)sulfinylamino]-5-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-6-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole?
The IUPAC name of 2-[3-[(2,4-dioctoxyphenoxy)sulfinylamino]-5-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-6-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole (CID 18731209) is 2-[3-[(2,4-dioctoxyphenoxy)sulfinylamino]-5-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-6-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole.
What is the SMILES notation for 2-[3-[(2,4-dioctoxyphenoxy)sulfinylamino]-5-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-6-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole?
The canonical SMILES for 2-[3-[(2,4-dioctoxyphenoxy)sulfinylamino]-5-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-6-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole is CCCCCCCCOc1ccc(OS(=O)Nc2cc(NS(=O)Oc3ccc(CCCCCCCC)cc3OCCCCCCCC)cc(-c3nc4cc(C(C)C)[nH]n4n3)c2)c(OCCCCCCCC)c1.
What is the InChIKey of 2-[3-[(2,4-dioctoxyphenoxy)sulfinylamino]-5-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-6-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole?
The InChIKey is KPKWYAPRRJCXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H88N6O7S2/c1-7-11-15-19-23-27-31-46-32-34-52(54(39-46)67-37-29-25-21-17-13-9-3)69-71(64)61-48-40-47(57-58-56-44-51(45(5)6)59-63(56)60-57)41-49(42-48)62-72(65)70-53-35-33-50(66-36-28-24-20-16-12-8-2)43-55(53)68-38-30-26-22-18-14-10-4/h32-35,39-45,59,61-62H,7-31,36-38H2,1-6H3.
What are the key properties of 2-[3-[(2,4-dioctoxyphenoxy)sulfinylamino]-5-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-6-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole?
2-[3-[(2,4-dioctoxyphenoxy)sulfinylamino]-5-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-6-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole has a molecular weight of 1033.50 g/mol, XLogP of 16.11, 41 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,4-dioctoxyphenoxy)sulfinylamino]-5-[(2-octoxy-4-octylphenoxy)sulfinylamino]phenyl]-6-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole is sourced from PubChem (CID 18731209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).