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

C34H47N5O5S — CID 18731189

IUPAC2-[2-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
SMILESCc1cc(C)c(-c2nnc3cc(C(C)(C)C)[nH]n23)c(C)c1NS(=O)Oc1cc(C(C)(C)CC(C)(C)C)ccc1OC(C)C(=O)O
InChIInChI=1S/C34H47N5O5S/c1-19-15-20(2)29(21(3)28(19)30-36-35-27-17-26(33(8,9)10)37-39(27)30)38-45(42)44-25-16-23(34(11,12)18-32(5,6)7)13-14-24(25)43-22(4)31(40)41/h13-17,22,37-38H,18H2,1-12H3,(H,40,41)
InChIKeyRPSLKCXFYNBZHW-UHFFFAOYSA-N
MW637.85 g/mol
LogP7.58
Rot. Bonds10

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

2-[2-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid (PubChem CID 18731189) has the molecular formula C34H47N5O5S and a molecular weight of 637.85 g/mol. Its IUPAC name is 2-[2-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
PubChem CID18731189
Molecular FormulaC34H47N5O5S
Molecular Weight637.85 g/mol
Exact Mass637.33
IUPAC Name2-[2-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
SMILESCc1cc(C)c(-c2nnc3cc(C(C)(C)C)[nH]n23)c(C)c1NS(=O)Oc1cc(C(C)(C)CC(C)(C)C)ccc1OC(C)C(=O)O
InChIInChI=1S/C34H47N5O5S/c1-19-15-20(2)29(21(3)28(19)30-36-35-27-17-26(33(8,9)10)37-39(27)30)38-45(42)44-25-16-23(34(11,12)18-32(5,6)7)13-14-24(25)43-22(4)31(40)41/h13-17,22,37-38H,18H2,1-12H3,(H,40,41)
InChIKeyRPSLKCXFYNBZHW-UHFFFAOYSA-N
XLogP7.58
TPSA130.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.85
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[2-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid?
The IUPAC name of 2-[2-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid (CID 18731189) is 2-[2-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid?
The canonical SMILES for 2-[2-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid is Cc1cc(C)c(-c2nnc3cc(C(C)(C)C)[nH]n23)c(C)c1NS(=O)Oc1cc(C(C)(C)CC(C)(C)C)ccc1OC(C)C(=O)O.
What is the InChIKey of 2-[2-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid?
The InChIKey is RPSLKCXFYNBZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N5O5S/c1-19-15-20(2)29(21(3)28(19)30-36-35-27-17-26(33(8,9)10)37-39(27)30)38-45(42)44-25-16-23(34(11,12)18-32(5,6)7)13-14-24(25)43-22(4)31(40)41/h13-17,22,37-38H,18H2,1-12H3,(H,40,41).
What are the key properties of 2-[2-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid?
2-[2-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid has a molecular weight of 637.85 g/mol, XLogP of 7.58, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,4,6-trimethylphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid is sourced from PubChem (CID 18731189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).