2-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetic acid

C20H20N6O3S — CID 121485598

IUPAC2-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetic acid
SMILESCOc1ccc(C2=Nn3c(nnc3-c3nn(CC(=O)O)c4c3CCC4)SC2C)cc1
InChIInChI=1S/C20H20N6O3S/c1-11-17(12-6-8-13(29-2)9-7-12)24-26-19(21-22-20(26)30-11)18-14-4-3-5-15(14)25(23-18)10-16(27)28/h6-9,11H,3-5,10H2,1-2H3,(H,27,28)
InChIKeyZLUPIICKMHNBAA-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.47
Rot. Bonds5

About 2-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetic acid

2-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetic acid (PubChem CID 121485598) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetic acid
PubChem CID121485598
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name2-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetic acid
SMILESCOc1ccc(C2=Nn3c(nnc3-c3nn(CC(=O)O)c4c3CCC4)SC2C)cc1
InChIInChI=1S/C20H20N6O3S/c1-11-17(12-6-8-13(29-2)9-7-12)24-26-19(21-22-20(26)30-11)18-14-4-3-5-15(14)25(23-18)10-16(27)28/h6-9,11H,3-5,10H2,1-2H3,(H,27,28)
InChIKeyZLUPIICKMHNBAA-UHFFFAOYSA-N
XLogP2.47
TPSA107.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetic acid (CID 121485598) is 2-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetic acid is COc1ccc(C2=Nn3c(nnc3-c3nn(CC(=O)O)c4c3CCC4)SC2C)cc1.
What is the InChIKey of 2-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetic acid?
The InChIKey is ZLUPIICKMHNBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-11-17(12-6-8-13(29-2)9-7-12)24-26-19(21-22-20(26)30-11)18-14-4-3-5-15(14)25(23-18)10-16(27)28/h6-9,11H,3-5,10H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetic acid?
2-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetic acid has a molecular weight of 424.49 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(4-methoxyphenyl)-7-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 121485598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).