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

C10H12BrN5O — CID 80674533

IUPAC7-(4-bromopiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(N3CCC(Br)CC3)ncn12
InChIInChI=1S/C10H12BrN5O/c11-7-1-3-15(4-2-7)8-5-9-13-14-10(17)16(9)6-12-8/h5-7H,1-4H2,(H,14,17)
InChIKeyQKIJWHHGINKAAD-UHFFFAOYSA-N
MW298.14 g/mol
LogP0.78
Rot. Bonds1

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

7-(4-bromopiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 80674533) has the molecular formula C10H12BrN5O and a molecular weight of 298.14 g/mol. Its IUPAC name is 7-(4-bromopiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(4-bromopiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID80674533
Molecular FormulaC10H12BrN5O
Molecular Weight298.14 g/mol
Exact Mass297.02
IUPAC Name7-(4-bromopiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(N3CCC(Br)CC3)ncn12
InChIInChI=1S/C10H12BrN5O/c11-7-1-3-15(4-2-7)8-5-9-13-14-10(17)16(9)6-12-8/h5-7H,1-4H2,(H,14,17)
InChIKeyQKIJWHHGINKAAD-UHFFFAOYSA-N
XLogP0.78
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 50.78
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-(4-bromopiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(4-bromopiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 80674533) is 7-(4-bromopiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(4-bromopiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(4-bromopiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(N3CCC(Br)CC3)ncn12.
What is the InChIKey of 7-(4-bromopiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is QKIJWHHGINKAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5O/c11-7-1-3-15(4-2-7)8-5-9-13-14-10(17)16(9)6-12-8/h5-7H,1-4H2,(H,14,17).
What are the key properties of 7-(4-bromopiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(4-bromopiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 298.14 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromopiperidin-1-yl)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 80674533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).