7-[2-(bromomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C11H14BrN5O — CID 80676570

IUPAC7-[2-(bromomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(N3CCCCC3CBr)ncn12
InChIInChI=1S/C11H14BrN5O/c12-6-8-3-1-2-4-16(8)9-5-10-14-15-11(18)17(10)7-13-9/h5,7-8H,1-4,6H2,(H,15,18)
InChIKeyJUGIQPURPGFDAM-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.17
Rot. Bonds2

About 7-[2-(bromomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[2-(bromomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 80676570) has the molecular formula C11H14BrN5O and a molecular weight of 312.17 g/mol. Its IUPAC name is 7-[2-(bromomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-(bromomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID80676570
Molecular FormulaC11H14BrN5O
Molecular Weight312.17 g/mol
Exact Mass311.04
IUPAC Name7-[2-(bromomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(N3CCCCC3CBr)ncn12
InChIInChI=1S/C11H14BrN5O/c12-6-8-3-1-2-4-16(8)9-5-10-14-15-11(18)17(10)7-13-9/h5,7-8H,1-4,6H2,(H,15,18)
InChIKeyJUGIQPURPGFDAM-UHFFFAOYSA-N
XLogP1.17
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(hydroxymethyl)azepan-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 116636896
6-[2-(bromomethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 80667736
1-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-3-carbaldehyde
CID 66282160
7-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 81097351
7-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283125
7-(3-chloro-4-methylpiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 102960804
6-[2-(2-hydroxyethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 66282272
7-[2-(aminomethyl)morpholin-4-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66282684
7-(4-bromopyrazol-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283904
7-(2,2-dimethylpiperazin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66283701
7-[(2-aminocyclohexyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281552
6-[2-(aminomethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 66283446

Frequently Asked Questions

What is the IUPAC name of 7-[2-(bromomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-(bromomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 80676570) is 7-[2-(bromomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[2-(bromomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-(bromomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(N3CCCCC3CBr)ncn12.
What is the InChIKey of 7-[2-(bromomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is JUGIQPURPGFDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5O/c12-6-8-3-1-2-4-16(8)9-5-10-14-15-11(18)17(10)7-13-9/h5,7-8H,1-4,6H2,(H,15,18).
What are the key properties of 7-[2-(bromomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-(bromomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 312.17 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(bromomethyl)piperidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 80676570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).