2-(2-chloroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C7H7ClN4O — CID 66272819

IUPAC2-(2-chloroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(CCCl)nc2cnccn12
InChIInChI=1S/C7H7ClN4O/c8-1-3-12-7(13)11-4-2-9-5-6(11)10-12/h2,4-5H,1,3H2
InChIKeyHKOUJYDJCGBWBY-UHFFFAOYSA-N
MW198.61 g/mol
LogP0.13
Rot. Bonds2

About 2-(2-chloroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-(2-chloroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66272819) has the molecular formula C7H7ClN4O and a molecular weight of 198.61 g/mol. Its IUPAC name is 2-(2-chloroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(2-chloroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66272819
Molecular FormulaC7H7ClN4O
Molecular Weight198.61 g/mol
Exact Mass198.03
IUPAC Name2-(2-chloroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(CCCl)nc2cnccn12
InChIInChI=1S/C7H7ClN4O/c8-1-3-12-7(13)11-4-2-9-5-6(11)10-12/h2,4-5H,1,3H2
InChIKeyHKOUJYDJCGBWBY-UHFFFAOYSA-N
XLogP0.13
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.61
LogP ≤ 50.13
H-Bond Donors ≤ 50
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 2-(2-chloroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(2-chloroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66272819) is 2-(2-chloroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(2-chloroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(2-chloroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=c1n(CCCl)nc2cnccn12.
What is the InChIKey of 2-(2-chloroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is HKOUJYDJCGBWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN4O/c8-1-3-12-7(13)11-4-2-9-5-6(11)10-12/h2,4-5H,1,3H2.
What are the key properties of 2-(2-chloroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(2-chloroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 198.61 g/mol, XLogP of 0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66272819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).