6-tert-butyl-3-[3-[[2-decoxy-5-[(3,5-dimethylphenoxy)sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole

C41H56N6O5S2 — CID 18731252

IUPAC6-tert-butyl-3-[3-[[2-decoxy-5-[(3,5-dimethylphenoxy)sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCCCCCCCCCCOc1ccc(NS(=O)Oc2cc(C)cc(C)c2)cc1OS(=O)Nc1c(C)cc(C)c(-c2nnc3cc(C(C)(C)C)[nH]n23)c1C
InChIInChI=1S/C41H56N6O5S2/c1-10-11-12-13-14-15-16-17-20-50-34-19-18-32(45-53(48)51-33-22-27(2)21-28(3)23-33)25-35(34)52-54(49)46-39-30(5)24-29(4)38(31(39)6)40-43-42-37-26-36(41(7,8)9)44-47(37)40/h18-19,21-26,44-46H,10-17,20H2,1-9H3
InChIKeyNEPABKLVVPQGBX-UHFFFAOYSA-N
MW777.07 g/mol
LogP10.22
Rot. Bonds19

About 6-tert-butyl-3-[3-[[2-decoxy-5-[(3,5-dimethylphenoxy)sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole

6-tert-butyl-3-[3-[[2-decoxy-5-[(3,5-dimethylphenoxy)sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole (PubChem CID 18731252) has the molecular formula C41H56N6O5S2 and a molecular weight of 777.07 g/mol. Its IUPAC name is 6-tert-butyl-3-[3-[[2-decoxy-5-[(3,5-dimethylphenoxy)sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole.

Molecular Properties

Compound Name6-tert-butyl-3-[3-[[2-decoxy-5-[(3,5-dimethylphenoxy)sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
PubChem CID18731252
Molecular FormulaC41H56N6O5S2
Molecular Weight777.07 g/mol
Exact Mass776.38
IUPAC Name6-tert-butyl-3-[3-[[2-decoxy-5-[(3,5-dimethylphenoxy)sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCCCCCCCCCCOc1ccc(NS(=O)Oc2cc(C)cc(C)c2)cc1OS(=O)Nc1c(C)cc(C)c(-c2nnc3cc(C(C)(C)C)[nH]n23)c1C
InChIInChI=1S/C41H56N6O5S2/c1-10-11-12-13-14-15-16-17-20-50-34-19-18-32(45-53(48)51-33-22-27(2)21-28(3)23-33)25-35(34)52-54(49)46-39-30(5)24-29(4)38(31(39)6)40-43-42-37-26-36(41(7,8)9)44-47(37)40/h18-19,21-26,44-46H,10-17,20H2,1-9H3
InChIKeyNEPABKLVVPQGBX-UHFFFAOYSA-N
XLogP10.22
TPSA131.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.07
LogP ≤ 510.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 6-tert-butyl-3-[3-[[2-decoxy-5-[(3,5-dimethylphenoxy)sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The IUPAC name of 6-tert-butyl-3-[3-[[2-decoxy-5-[(3,5-dimethylphenoxy)sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole (CID 18731252) is 6-tert-butyl-3-[3-[[2-decoxy-5-[(3,5-dimethylphenoxy)sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole.
What is the SMILES notation for 6-tert-butyl-3-[3-[[2-decoxy-5-[(3,5-dimethylphenoxy)sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The canonical SMILES for 6-tert-butyl-3-[3-[[2-decoxy-5-[(3,5-dimethylphenoxy)sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole is CCCCCCCCCCOc1ccc(NS(=O)Oc2cc(C)cc(C)c2)cc1OS(=O)Nc1c(C)cc(C)c(-c2nnc3cc(C(C)(C)C)[nH]n23)c1C.
What is the InChIKey of 6-tert-butyl-3-[3-[[2-decoxy-5-[(3,5-dimethylphenoxy)sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The InChIKey is NEPABKLVVPQGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N6O5S2/c1-10-11-12-13-14-15-16-17-20-50-34-19-18-32(45-53(48)51-33-22-27(2)21-28(3)23-33)25-35(34)52-54(49)46-39-30(5)24-29(4)38(31(39)6)40-43-42-37-26-36(41(7,8)9)44-47(37)40/h18-19,21-26,44-46H,10-17,20H2,1-9H3.
What are the key properties of 6-tert-butyl-3-[3-[[2-decoxy-5-[(3,5-dimethylphenoxy)sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
6-tert-butyl-3-[3-[[2-decoxy-5-[(3,5-dimethylphenoxy)sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole has a molecular weight of 777.07 g/mol, XLogP of 10.22, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[3-[[2-decoxy-5-[(3,5-dimethylphenoxy)sulfinylamino]phenoxy]sulfinylamino]-2,4,6-trimethylphenyl]-5H-pyrazolo[5,1-c][1,2,4]triazole is sourced from PubChem (CID 18731252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).