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

C58H90N6O8S2 — CID 20707493

IUPAC2-[3,5-bis[(2,4-dioctoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCCCCCCCCOc1ccc(OS(=O)Nc2cc(NS(=O)Oc3ccc(OCCCCCCCC)cc3OCCCCCCCC)cc(-c3nc4cc(C(C)(C)C)[nH]n4n3)c2)c(OCCCCCCCC)c1
InChIInChI=1S/C58H90N6O8S2/c1-8-12-16-20-24-28-36-67-49-32-34-51(53(43-49)69-38-30-26-22-18-14-10-3)71-73(65)62-47-40-46(57-59-56-45-55(58(5,6)7)60-64(56)61-57)41-48(42-47)63-74(66)72-52-35-33-50(68-37-29-25-21-17-13-9-2)44-54(52)70-39-31-27-23-19-15-11-4/h32-35,40-45,60,62-63H,8-31,36-39H2,1-7H3
InChIKeyOSRNOEMIPUENGL-UHFFFAOYSA-N
MW1063.53 g/mol
LogP16.12
Rot. Bonds41

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

2-[3,5-bis[(2,4-dioctoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole (PubChem CID 20707493) has the molecular formula C58H90N6O8S2 and a molecular weight of 1063.53 g/mol. Its IUPAC name is 2-[3,5-bis[(2,4-dioctoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole.

Molecular Properties

Compound Name2-[3,5-bis[(2,4-dioctoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole
PubChem CID20707493
Molecular FormulaC58H90N6O8S2
Molecular Weight1063.53 g/mol
Exact Mass1062.63
IUPAC Name2-[3,5-bis[(2,4-dioctoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCCCCCCCCOc1ccc(OS(=O)Nc2cc(NS(=O)Oc3ccc(OCCCCCCCC)cc3OCCCCCCCC)cc(-c3nc4cc(C(C)(C)C)[nH]n4n3)c2)c(OCCCCCCCC)c1
InChIInChI=1S/C58H90N6O8S2/c1-8-12-16-20-24-28-36-67-49-32-34-51(53(43-49)69-38-30-26-22-18-14-10-3)71-73(65)62-47-40-46(57-59-56-45-55(58(5,6)7)60-64(56)61-57)41-48(42-47)63-74(66)72-52-35-33-50(68-37-29-25-21-17-13-9-2)44-54(52)70-39-31-27-23-19-15-11-4/h32-35,40-45,60,62-63H,8-31,36-39H2,1-7H3
InChIKeyOSRNOEMIPUENGL-UHFFFAOYSA-N
XLogP16.12
TPSA159.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds41
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.53
LogP ≤ 516.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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[(2,4-dioctoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole?
The IUPAC name of 2-[3,5-bis[(2,4-dioctoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole (CID 20707493) is 2-[3,5-bis[(2,4-dioctoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole.
What is the SMILES notation for 2-[3,5-bis[(2,4-dioctoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole?
The canonical SMILES for 2-[3,5-bis[(2,4-dioctoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole is CCCCCCCCOc1ccc(OS(=O)Nc2cc(NS(=O)Oc3ccc(OCCCCCCCC)cc3OCCCCCCCC)cc(-c3nc4cc(C(C)(C)C)[nH]n4n3)c2)c(OCCCCCCCC)c1.
What is the InChIKey of 2-[3,5-bis[(2,4-dioctoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole?
The InChIKey is OSRNOEMIPUENGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H90N6O8S2/c1-8-12-16-20-24-28-36-67-49-32-34-51(53(43-49)69-38-30-26-22-18-14-10-3)71-73(65)62-47-40-46(57-59-56-45-55(58(5,6)7)60-64(56)61-57)41-48(42-47)63-74(66)72-52-35-33-50(68-37-29-25-21-17-13-9-2)44-54(52)70-39-31-27-23-19-15-11-4/h32-35,40-45,60,62-63H,8-31,36-39H2,1-7H3.
What are the key properties of 2-[3,5-bis[(2,4-dioctoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole?
2-[3,5-bis[(2,4-dioctoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole has a molecular weight of 1063.53 g/mol, XLogP of 16.12, 41 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[(2,4-dioctoxyphenoxy)sulfinylamino]phenyl]-6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazole is sourced from PubChem (CID 20707493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).