7-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C13H16ClN5O — CID 66275566

IUPAC7-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N2C3CCC2CC(Cl)C3)cc2n[nH]c(=O)n12
InChIInChI=1S/C13H16ClN5O/c1-7-15-11(6-12-16-17-13(20)18(7)12)19-9-2-3-10(19)5-8(14)4-9/h6,8-10H,2-5H2,1H3,(H,17,20)
InChIKeyYUPLJULXBZWSOO-UHFFFAOYSA-N
MW293.76 g/mol
LogP1.46
Rot. Bonds1

About 7-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66275566) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is 7-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66275566
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name7-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N2C3CCC2CC(Cl)C3)cc2n[nH]c(=O)n12
InChIInChI=1S/C13H16ClN5O/c1-7-15-11(6-12-16-17-13(20)18(7)12)19-9-2-3-10(19)5-8(14)4-9/h6,8-10H,2-5H2,1H3,(H,17,20)
InChIKeyYUPLJULXBZWSOO-UHFFFAOYSA-N
XLogP1.46
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66275566) is 7-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(N2C3CCC2CC(Cl)C3)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is YUPLJULXBZWSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O/c1-7-15-11(6-12-16-17-13(20)18(7)12)19-9-2-3-10(19)5-8(14)4-9/h6,8-10H,2-5H2,1H3,(H,17,20).
What are the key properties of 7-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 293.76 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66275566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).