tert-butyl 4-[(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]piperazine-1-carboxylate

C16H22FN5O2 — CID 86686957

IUPACtert-butyl 4-[(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nnc3ccc(F)cn23)CC1
InChIInChI=1S/C16H22FN5O2/c1-16(2,3)24-15(23)21-8-6-20(7-9-21)11-14-19-18-13-5-4-12(17)10-22(13)14/h4-5,10H,6-9,11H2,1-3H3
InChIKeyJSCIRFHGZFHMFH-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.92
Rot. Bonds2

About tert-butyl 4-[(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]piperazine-1-carboxylate (PubChem CID 86686957) has the molecular formula C16H22FN5O2 and a molecular weight of 335.38 g/mol. Its IUPAC name is tert-butyl 4-[(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]piperazine-1-carboxylate
PubChem CID86686957
Molecular FormulaC16H22FN5O2
Molecular Weight335.38 g/mol
Exact Mass335.18
IUPAC Nametert-butyl 4-[(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2nnc3ccc(F)cn23)CC1
InChIInChI=1S/C16H22FN5O2/c1-16(2,3)24-15(23)21-8-6-20(7-9-21)11-14-19-18-13-5-4-12(17)10-22(13)14/h4-5,10H,6-9,11H2,1-3H3
InChIKeyJSCIRFHGZFHMFH-UHFFFAOYSA-N
XLogP1.92
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]piperazine-1-carboxylate (CID 86686957) is tert-butyl 4-[(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2nnc3ccc(F)cn23)CC1.
What is the InChIKey of tert-butyl 4-[(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]piperazine-1-carboxylate?
The InChIKey is JSCIRFHGZFHMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O2/c1-16(2,3)24-15(23)21-8-6-20(7-9-21)11-14-19-18-13-5-4-12(17)10-22(13)14/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]piperazine-1-carboxylate has a molecular weight of 335.38 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 86686957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).