2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclohexyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid

C40H65N5O5S — CID 21335981

IUPAC2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclohexyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid
SMILESCCCCCCCCCCC(Oc1ccc(C(C)(C)CC(C)(C)C)cc1OS(=O)NC1CCCCC1c1nnc2cc(C(C)(C)C)[nH]n12)C(=O)O
InChIInChI=1S/C40H65N5O5S/c1-10-11-12-13-14-15-16-17-22-32(37(46)47)49-31-24-23-28(40(8,9)27-38(2,3)4)25-33(31)50-51(48)44-30-21-19-18-20-29(30)36-42-41-35-26-34(39(5,6)7)43-45(35)36/h23-26,29-30,32,43-44H,10-22,27H2,1-9H3,(H,46,47)
InChIKeyIZOQROAAUMBRRO-UHFFFAOYSA-N
MW728.06 g/mol
LogP9.70
Rot. Bonds19

About 2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclohexyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid

2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclohexyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid (PubChem CID 21335981) has the molecular formula C40H65N5O5S and a molecular weight of 728.06 g/mol. Its IUPAC name is 2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclohexyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid.

Molecular Properties

Compound Name2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclohexyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid
PubChem CID21335981
Molecular FormulaC40H65N5O5S
Molecular Weight728.06 g/mol
Exact Mass727.47
IUPAC Name2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclohexyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid
SMILESCCCCCCCCCCC(Oc1ccc(C(C)(C)CC(C)(C)C)cc1OS(=O)NC1CCCCC1c1nnc2cc(C(C)(C)C)[nH]n12)C(=O)O
InChIInChI=1S/C40H65N5O5S/c1-10-11-12-13-14-15-16-17-22-32(37(46)47)49-31-24-23-28(40(8,9)27-38(2,3)4)25-33(31)50-51(48)44-30-21-19-18-20-29(30)36-42-41-35-26-34(39(5,6)7)43-45(35)36/h23-26,29-30,32,43-44H,10-22,27H2,1-9H3,(H,46,47)
InChIKeyIZOQROAAUMBRRO-UHFFFAOYSA-N
XLogP9.70
TPSA130.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.06
LogP ≤ 59.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclohexyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid?
The IUPAC name of 2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclohexyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid (CID 21335981) is 2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclohexyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid.
What is the SMILES notation for 2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclohexyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid?
The canonical SMILES for 2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclohexyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid is CCCCCCCCCCC(Oc1ccc(C(C)(C)CC(C)(C)C)cc1OS(=O)NC1CCCCC1c1nnc2cc(C(C)(C)C)[nH]n12)C(=O)O.
What is the InChIKey of 2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclohexyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid?
The InChIKey is IZOQROAAUMBRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H65N5O5S/c1-10-11-12-13-14-15-16-17-22-32(37(46)47)49-31-24-23-28(40(8,9)27-38(2,3)4)25-33(31)50-51(48)44-30-21-19-18-20-29(30)36-42-41-35-26-34(39(5,6)7)43-45(35)36/h23-26,29-30,32,43-44H,10-22,27H2,1-9H3,(H,46,47).
What are the key properties of 2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclohexyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid?
2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclohexyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid has a molecular weight of 728.06 g/mol, XLogP of 9.70, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclohexyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid is sourced from PubChem (CID 21335981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).