tert-butyl 2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate

C19H22FN5O2S2 — CID 4892359

IUPACtert-butyl 2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nnc2sc(SCc3ccccc3F)nn12
InChIInChI=1S/C19H22FN5O2S2/c1-19(2,3)27-18(26)24-10-6-9-14(24)15-21-22-16-25(15)23-17(29-16)28-11-12-7-4-5-8-13(12)20/h4-5,7-8,14H,6,9-11H2,1-3H3
InChIKeyFIXHMCJUSHNRHL-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.69
Rot. Bonds4

About tert-butyl 2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate (PubChem CID 4892359) has the molecular formula C19H22FN5O2S2 and a molecular weight of 435.55 g/mol. Its IUPAC name is tert-butyl 2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate
PubChem CID4892359
Molecular FormulaC19H22FN5O2S2
Molecular Weight435.55 g/mol
Exact Mass435.12
IUPAC Nametert-butyl 2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nnc2sc(SCc3ccccc3F)nn12
InChIInChI=1S/C19H22FN5O2S2/c1-19(2,3)27-18(26)24-10-6-9-14(24)15-21-22-16-25(15)23-17(29-16)28-11-12-7-4-5-8-13(12)20/h4-5,7-8,14H,6,9-11H2,1-3H3
InChIKeyFIXHMCJUSHNRHL-UHFFFAOYSA-N
XLogP4.69
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[6-(cyanomethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate
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tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2R)-2-[[(2-fluorophenyl)methylsulfonylamino]methyl]pyrrolidine-1-carboxylate
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CID 164551544
tert-butyl 2-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 3780880
tert-butyl 2-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrolidine-1-carboxylate
CID 4886527
tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate
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tert-butyl (2R)-2-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 2044579
tert-butyl (2S)-2-(2-fluoro-4-pyridinyl)pyrrolidine-1-carboxylate
CID 138979839
tert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate
CID 143322624
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate (CID 4892359) is tert-butyl 2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nnc2sc(SCc3ccccc3F)nn12.
What is the InChIKey of tert-butyl 2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is FIXHMCJUSHNRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2S2/c1-19(2,3)27-18(26)24-10-6-9-14(24)15-21-22-16-25(15)23-17(29-16)28-11-12-7-4-5-8-13(12)20/h4-5,7-8,14H,6,9-11H2,1-3H3.
What are the key properties of tert-butyl 2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 4892359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).