tert-butyl 2-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrolidine-1-carboxylate

C19H22FN5O2S — CID 4886527

IUPACtert-butyl 2-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nnc2n1N=C(c1ccc(F)cc1)CS2
InChIInChI=1S/C19H22FN5O2S/c1-19(2,3)27-18(26)24-10-4-5-15(24)16-21-22-17-25(16)23-14(11-28-17)12-6-8-13(20)9-7-12/h6-9,15H,4-5,10-11H2,1-3H3
InChIKeyXIHTYUTWJRERBA-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.85
Rot. Bonds2

About tert-butyl 2-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrolidine-1-carboxylate (PubChem CID 4886527) has the molecular formula C19H22FN5O2S and a molecular weight of 403.48 g/mol. Its IUPAC name is tert-butyl 2-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrolidine-1-carboxylate
PubChem CID4886527
Molecular FormulaC19H22FN5O2S
Molecular Weight403.48 g/mol
Exact Mass403.15
IUPAC Nametert-butyl 2-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nnc2n1N=C(c1ccc(F)cc1)CS2
InChIInChI=1S/C19H22FN5O2S/c1-19(2,3)27-18(26)24-10-4-5-15(24)16-21-22-17-25(16)23-14(11-28-17)12-6-8-13(20)9-7-12/h6-9,15H,4-5,10-11H2,1-3H3
InChIKeyXIHTYUTWJRERBA-UHFFFAOYSA-N
XLogP3.85
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 2-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nnc2n1N=C(c1ccc(F)cc1)CS2.
What is the InChIKey of tert-butyl 2-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is XIHTYUTWJRERBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2S/c1-19(2,3)27-18(26)24-10-4-5-15(24)16-21-22-17-25(16)23-14(11-28-17)12-6-8-13(20)9-7-12/h6-9,15H,4-5,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 4886527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).