tert-butyl 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]pyrazole-1-carboxylate

C23H26N6O3S — CID 122417961

IUPACtert-butyl 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]pyrazole-1-carboxylate
SMILESCOc1ccc(C2=Nn3c(nnc3-c3nn(C(=O)OC(C)(C)C)c4c3CCC4)SC2C)cc1
InChIInChI=1S/C23H26N6O3S/c1-13-18(14-9-11-15(31-5)12-10-14)26-29-20(24-25-21(29)33-13)19-16-7-6-8-17(16)28(27-19)22(30)32-23(2,3)4/h9-13H,6-8H2,1-5H3
InChIKeyYFSJBOSRYHCJAZ-UHFFFAOYSA-N
MW466.57 g/mol
LogP4.17
Rot. Bonds3

About tert-butyl 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]pyrazole-1-carboxylate

tert-butyl 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]pyrazole-1-carboxylate (PubChem CID 122417961) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is tert-butyl 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]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 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]pyrazole-1-carboxylate
PubChem CID122417961
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Nametert-butyl 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]pyrazole-1-carboxylate
SMILESCOc1ccc(C2=Nn3c(nnc3-c3nn(C(=O)OC(C)(C)C)c4c3CCC4)SC2C)cc1
InChIInChI=1S/C23H26N6O3S/c1-13-18(14-9-11-15(31-5)12-10-14)26-29-20(24-25-21(29)33-13)19-16-7-6-8-17(16)28(27-19)22(30)32-23(2,3)4/h9-13H,6-8H2,1-5H3
InChIKeyYFSJBOSRYHCJAZ-UHFFFAOYSA-N
XLogP4.17
TPSA96.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 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]pyrazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 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]pyrazole-1-carboxylate (CID 122417961) is tert-butyl 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]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 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]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 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]pyrazole-1-carboxylate is COc1ccc(C2=Nn3c(nnc3-c3nn(C(=O)OC(C)(C)C)c4c3CCC4)SC2C)cc1.
What is the InChIKey of tert-butyl 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]pyrazole-1-carboxylate?
The InChIKey is YFSJBOSRYHCJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-13-18(14-9-11-15(31-5)12-10-14)26-29-20(24-25-21(29)33-13)19-16-7-6-8-17(16)28(27-19)22(30)32-23(2,3)4/h9-13H,6-8H2,1-5H3.
What are the key properties of tert-butyl 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]pyrazole-1-carboxylate?
tert-butyl 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]pyrazole-1-carboxylate has a molecular weight of 466.57 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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]pyrazole-1-carboxylate is sourced from PubChem (CID 122417961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).