2-[2-[3-[6-(2-chlorophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-methoxyphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid

C34H38ClN5O6S — CID 18731182

IUPAC2-[2-[3-[6-(2-chlorophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-methoxyphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
SMILESCOc1ccc(NS(=O)Oc2cc(C(C)(C)CC(C)(C)C)ccc2OC(C)C(=O)O)cc1-c1nc2cc(-c3ccccc3Cl)[nH]n2n1
InChIInChI=1S/C34H38ClN5O6S/c1-20(32(41)42)45-28-14-12-21(34(5,6)19-33(2,3)4)16-29(28)46-47(43)39-22-13-15-27(44-7)24(17-22)31-36-30-18-26(37-40(30)38-31)23-10-8-9-11-25(23)35/h8-18,20,37,39H,19H2,1-7H3,(H,41,42)
InChIKeyIIAQFDIFXATOBR-UHFFFAOYSA-N
MW680.23 g/mol
LogP7.69
Rot. Bonds12

About 2-[2-[3-[6-(2-chlorophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-methoxyphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid

2-[2-[3-[6-(2-chlorophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-methoxyphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid (PubChem CID 18731182) has the molecular formula C34H38ClN5O6S and a molecular weight of 680.23 g/mol. Its IUPAC name is 2-[2-[3-[6-(2-chlorophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-methoxyphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[3-[6-(2-chlorophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-methoxyphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
PubChem CID18731182
Molecular FormulaC34H38ClN5O6S
Molecular Weight680.23 g/mol
Exact Mass679.22
IUPAC Name2-[2-[3-[6-(2-chlorophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-methoxyphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
SMILESCOc1ccc(NS(=O)Oc2cc(C(C)(C)CC(C)(C)C)ccc2OC(C)C(=O)O)cc1-c1nc2cc(-c3ccccc3Cl)[nH]n2n1
InChIInChI=1S/C34H38ClN5O6S/c1-20(32(41)42)45-28-14-12-21(34(5,6)19-33(2,3)4)16-29(28)46-47(43)39-22-13-15-27(44-7)24(17-22)31-36-30-18-26(37-40(30)38-31)23-10-8-9-11-25(23)35/h8-18,20,37,39H,19H2,1-7H3,(H,41,42)
InChIKeyIIAQFDIFXATOBR-UHFFFAOYSA-N
XLogP7.69
TPSA140.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.23
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-[3-[6-(2-chlorophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-methoxyphenyl]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-(2-chlorophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-methoxyphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid?
The IUPAC name of 2-[2-[3-[6-(2-chlorophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-methoxyphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid (CID 18731182) is 2-[2-[3-[6-(2-chlorophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-methoxyphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-[3-[6-(2-chlorophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-methoxyphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid?
The canonical SMILES for 2-[2-[3-[6-(2-chlorophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-methoxyphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid is COc1ccc(NS(=O)Oc2cc(C(C)(C)CC(C)(C)C)ccc2OC(C)C(=O)O)cc1-c1nc2cc(-c3ccccc3Cl)[nH]n2n1.
What is the InChIKey of 2-[2-[3-[6-(2-chlorophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-methoxyphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid?
The InChIKey is IIAQFDIFXATOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN5O6S/c1-20(32(41)42)45-28-14-12-21(34(5,6)19-33(2,3)4)16-29(28)46-47(43)39-22-13-15-27(44-7)24(17-22)31-36-30-18-26(37-40(30)38-31)23-10-8-9-11-25(23)35/h8-18,20,37,39H,19H2,1-7H3,(H,41,42).
What are the key properties of 2-[2-[3-[6-(2-chlorophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-methoxyphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid?
2-[2-[3-[6-(2-chlorophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-methoxyphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid has a molecular weight of 680.23 g/mol, XLogP of 7.69, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[6-(2-chlorophenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]-4-methoxyphenyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid is sourced from PubChem (CID 18731182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).