2-[[1-(bromomethyl)cycloheptyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C14H19BrN4O — CID 66273035

IUPAC2-[[1-(bromomethyl)cycloheptyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(CC2(CBr)CCCCCC2)nc2cnccn12
InChIInChI=1S/C14H19BrN4O/c15-10-14(5-3-1-2-4-6-14)11-19-13(20)18-8-7-16-9-12(18)17-19/h7-9H,1-6,10-11H2
InChIKeyJNTICYULJFAUGP-UHFFFAOYSA-N
MW339.24 g/mol
LogP2.63
Rot. Bonds3

About 2-[[1-(bromomethyl)cycloheptyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-[[1-(bromomethyl)cycloheptyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66273035) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cycloheptyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cycloheptyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66273035
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC Name2-[[1-(bromomethyl)cycloheptyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(CC2(CBr)CCCCCC2)nc2cnccn12
InChIInChI=1S/C14H19BrN4O/c15-10-14(5-3-1-2-4-6-14)11-19-13(20)18-8-7-16-9-12(18)17-19/h7-9H,1-6,10-11H2
InChIKeyJNTICYULJFAUGP-UHFFFAOYSA-N
XLogP2.63
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[1-(bromomethyl)cycloheptyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(bromomethyl)cycloheptyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[[1-(bromomethyl)cycloheptyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66273035) is 2-[[1-(bromomethyl)cycloheptyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-[[1-(bromomethyl)cycloheptyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[[1-(bromomethyl)cycloheptyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=c1n(CC2(CBr)CCCCCC2)nc2cnccn12.
What is the InChIKey of 2-[[1-(bromomethyl)cycloheptyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is JNTICYULJFAUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O/c15-10-14(5-3-1-2-4-6-14)11-19-13(20)18-8-7-16-9-12(18)17-19/h7-9H,1-6,10-11H2.
What are the key properties of 2-[[1-(bromomethyl)cycloheptyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[[1-(bromomethyl)cycloheptyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 339.24 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cycloheptyl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66273035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).