benzyl 3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C21H20N4O2 — CID 171968796

IUPACbenzyl 3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3ccc4nncn4c3)CC1CC2
InChIInChI=1S/C21H20N4O2/c26-21(27-13-15-4-2-1-3-5-15)25-18-7-8-19(25)11-17(10-18)16-6-9-20-23-22-14-24(20)12-16/h1-6,9-10,12,14,18-19H,7-8,11,13H2
InChIKeyDTYNYBNTMDEOME-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.69
Rot. Bonds3

About benzyl 3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171968796) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is benzyl 3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171968796
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Namebenzyl 3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3ccc4nncn4c3)CC1CC2
InChIInChI=1S/C21H20N4O2/c26-21(27-13-15-4-2-1-3-5-15)25-18-7-8-19(25)11-17(10-18)16-6-9-20-23-22-14-24(20)12-16/h1-6,9-10,12,14,18-19H,7-8,11,13H2
InChIKeyDTYNYBNTMDEOME-UHFFFAOYSA-N
XLogP3.69
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Related Compounds

benzyl 3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971422
benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969772
benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968651
benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967595
benzyl 3-(5-formylthiophen-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970922
benzyl 3-(6-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971271
benzyl 3-[4-(methylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968407
benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
benzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971587
benzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970883
benzyl 3-(2-methyl-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971284
benzyl 3-(5-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971294

Frequently Asked Questions

What is the IUPAC name of benzyl 3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171968796) is benzyl 3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(OCc1ccccc1)N1C2C=C(c3ccc4nncn4c3)CC1CC2.
What is the InChIKey of benzyl 3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is DTYNYBNTMDEOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c26-21(27-13-15-4-2-1-3-5-15)25-18-7-8-19(25)11-17(10-18)16-6-9-20-23-22-14-24(20)12-16/h1-6,9-10,12,14,18-19H,7-8,11,13H2.
What are the key properties of benzyl 3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 360.42 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171968796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).