2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C11H15ClN4O — CID 66273463

IUPAC2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(CCCCCCCl)nc2cnccn12
InChIInChI=1S/C11H15ClN4O/c12-5-3-1-2-4-7-16-11(17)15-8-6-13-9-10(15)14-16/h6,8-9H,1-5,7H2
InChIKeyWCSIWRAYLHDOKO-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.69
Rot. Bonds6

About 2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66273463) has the molecular formula C11H15ClN4O and a molecular weight of 254.72 g/mol. Its IUPAC name is 2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66273463
Molecular FormulaC11H15ClN4O
Molecular Weight254.72 g/mol
Exact Mass254.09
IUPAC Name2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(CCCCCCCl)nc2cnccn12
InChIInChI=1S/C11H15ClN4O/c12-5-3-1-2-4-7-16-11(17)15-8-6-13-9-10(15)14-16/h6,8-9H,1-5,7H2
InChIKeyWCSIWRAYLHDOKO-UHFFFAOYSA-N
XLogP1.69
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66273463) is 2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=c1n(CCCCCCCl)nc2cnccn12.
What is the InChIKey of 2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is WCSIWRAYLHDOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O/c12-5-3-1-2-4-7-16-11(17)15-8-6-13-9-10(15)14-16/h6,8-9H,1-5,7H2.
What are the key properties of 2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 254.72 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chlorohexyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66273463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).