5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-2-methyl-4H-1,2,4-triazol-3-one

C10H16N4O — CID 137233090

IUPAC5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CN2CC3CCC2C3)[nH]c1=O
InChIInChI=1S/C10H16N4O/c1-13-10(15)11-9(12-13)6-14-5-7-2-3-8(14)4-7/h7-8H,2-6H2,1H3,(H,11,12,15)
InChIKeyJDJFUGIZNYABCK-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.09
Rot. Bonds2

About 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-2-methyl-4H-1,2,4-triazol-3-one

5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 137233090) has the molecular formula C10H16N4O and a molecular weight of 208.26 g/mol. Its IUPAC name is 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID137233090
Molecular FormulaC10H16N4O
Molecular Weight208.26 g/mol
Exact Mass208.13
IUPAC Name5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CN2CC3CCC2C3)[nH]c1=O
InChIInChI=1S/C10H16N4O/c1-13-10(15)11-9(12-13)6-14-5-7-2-3-8(14)4-7/h7-8H,2-6H2,1H3,(H,11,12,15)
InChIKeyJDJFUGIZNYABCK-UHFFFAOYSA-N
XLogP0.09
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-Cyclopentyl-2-(methylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 104747612
2-[2-Cyclopentyl-2-(ethylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 104747622
2-[rac-(1S,4R)-2-azabicyclo[2.2.1]hept-2-yl]-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 137205341
2-methyl-5-[(3-pyrrolidin-3-ylpiperidin-1-yl)methyl]-4H-1,2,4-triazol-3-one
CID 155952234

Frequently Asked Questions

What is the IUPAC name of 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-2-methyl-4H-1,2,4-triazol-3-one (CID 137233090) is 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-2-methyl-4H-1,2,4-triazol-3-one is Cn1nc(CN2CC3CCC2C3)[nH]c1=O.
What is the InChIKey of 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is JDJFUGIZNYABCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O/c1-13-10(15)11-9(12-13)6-14-5-7-2-3-8(14)4-7/h7-8H,2-6H2,1H3,(H,11,12,15).
What are the key properties of 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-2-methyl-4H-1,2,4-triazol-3-one?
5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 208.26 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137233090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).