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

C14H18N6O2S2 — CID 4895748

IUPACtert-butyl 2-[6-(cyanomethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nnc2sc(SCC#N)nn12
InChIInChI=1S/C14H18N6O2S2/c1-14(2,3)22-13(21)19-7-4-5-9(19)10-16-17-11-20(10)18-12(24-11)23-8-6-15/h9H,4-5,7-8H2,1-3H3
InChIKeyHPRHHVDGEBNQQS-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.87
Rot. Bonds3

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

tert-butyl 2-[6-(cyanomethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate (PubChem CID 4895748) has the molecular formula C14H18N6O2S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is tert-butyl 2-[6-(cyanomethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-(cyanomethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate
PubChem CID4895748
Molecular FormulaC14H18N6O2S2
Molecular Weight366.47 g/mol
Exact Mass366.09
IUPAC Nametert-butyl 2-[6-(cyanomethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nnc2sc(SCC#N)nn12
InChIInChI=1S/C14H18N6O2S2/c1-14(2,3)22-13(21)19-7-4-5-9(19)10-16-17-11-20(10)18-12(24-11)23-8-6-15/h9H,4-5,7-8H2,1-3H3
InChIKeyHPRHHVDGEBNQQS-UHFFFAOYSA-N
XLogP2.87
TPSA96.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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
tert-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate
CID 139893826
tert-butyl 2,3-bis(cyanomethyl)piperidine-1-carboxylate
CID 175343955
tert-butyl 2-(5,6-dihydro-4H-1,3-thiazin-2-yl)pyrrolidine-1-carboxylate
CID 102455285
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate
CID 73424848
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl (2S)-2-(5-amino-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 97057062
tert-butyl (2S)-2-(5-acetyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate;methane;5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxylic acid;sulfane;hydrate
CID 160925372
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 2-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrolidine-1-carboxylate
CID 4892923
tert-butyl (2S)-2-(1-amino-4,5-diiodoimidazol-2-yl)pyrrolidine-1-carboxylate
CID 90202082

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(cyanomethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[6-(cyanomethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate (CID 4895748) is tert-butyl 2-[6-(cyanomethylsulfanyl)-[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-(cyanomethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-(cyanomethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nnc2sc(SCC#N)nn12.
What is the InChIKey of tert-butyl 2-[6-(cyanomethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is HPRHHVDGEBNQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2S2/c1-14(2,3)22-13(21)19-7-4-5-9(19)10-16-17-11-20(10)18-12(24-11)23-8-6-15/h9H,4-5,7-8H2,1-3H3.
What are the key properties of tert-butyl 2-[6-(cyanomethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[6-(cyanomethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 366.47 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(cyanomethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 4895748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).