2-[2-(chloromethyl)prop-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C9H9ClN4O — CID 103065815

IUPAC2-[2-(chloromethyl)prop-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESC=C(CCl)Cn1nc2cnccn2c1=O
InChIInChI=1S/C9H9ClN4O/c1-7(4-10)6-14-9(15)13-3-2-11-5-8(13)12-14/h2-3,5H,1,4,6H2
InChIKeyOLOSKFVCWPXHCO-UHFFFAOYSA-N
MW224.65 g/mol
LogP0.69
Rot. Bonds3

About 2-[2-(chloromethyl)prop-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-[2-(chloromethyl)prop-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 103065815) has the molecular formula C9H9ClN4O and a molecular weight of 224.65 g/mol. Its IUPAC name is 2-[2-(chloromethyl)prop-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[2-(chloromethyl)prop-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID103065815
Molecular FormulaC9H9ClN4O
Molecular Weight224.65 g/mol
Exact Mass224.05
IUPAC Name2-[2-(chloromethyl)prop-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESC=C(CCl)Cn1nc2cnccn2c1=O
InChIInChI=1S/C9H9ClN4O/c1-7(4-10)6-14-9(15)13-3-2-11-5-8(13)12-14/h2-3,5H,1,4,6H2
InChIKeyOLOSKFVCWPXHCO-UHFFFAOYSA-N
XLogP0.69
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[2-(chloromethyl)prop-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 103065815) is 2-[2-(chloromethyl)prop-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-[2-(chloromethyl)prop-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[2-(chloromethyl)prop-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is C=C(CCl)Cn1nc2cnccn2c1=O.
What is the InChIKey of 2-[2-(chloromethyl)prop-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is OLOSKFVCWPXHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O/c1-7(4-10)6-14-9(15)13-3-2-11-5-8(13)12-14/h2-3,5H,1,4,6H2.
What are the key properties of 2-[2-(chloromethyl)prop-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[2-(chloromethyl)prop-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 224.65 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)prop-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 103065815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).