2-(5-chloro-3-methylpentyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C11H15ClN4O — CID 66273036

IUPAC2-(5-chloro-3-methylpentyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(CCCl)CCn1nc2cnccn2c1=O
InChIInChI=1S/C11H15ClN4O/c1-9(2-4-12)3-6-16-11(17)15-7-5-13-8-10(15)14-16/h5,7-9H,2-4,6H2,1H3
InChIKeyPEAJRQKVAKSCJQ-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.55
Rot. Bonds5

About 2-(5-chloro-3-methylpentyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-(5-chloro-3-methylpentyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66273036) has the molecular formula C11H15ClN4O and a molecular weight of 254.72 g/mol. Its IUPAC name is 2-(5-chloro-3-methylpentyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(5-chloro-3-methylpentyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66273036
Molecular FormulaC11H15ClN4O
Molecular Weight254.72 g/mol
Exact Mass254.09
IUPAC Name2-(5-chloro-3-methylpentyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(CCCl)CCn1nc2cnccn2c1=O
InChIInChI=1S/C11H15ClN4O/c1-9(2-4-12)3-6-16-11(17)15-7-5-13-8-10(15)14-16/h5,7-9H,2-4,6H2,1H3
InChIKeyPEAJRQKVAKSCJQ-UHFFFAOYSA-N
XLogP1.55
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.55
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-(5-chloro-3-methylpentyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(5-chloro-3-methylpentyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66273036) is 2-(5-chloro-3-methylpentyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(5-chloro-3-methylpentyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(5-chloro-3-methylpentyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CC(CCCl)CCn1nc2cnccn2c1=O.
What is the InChIKey of 2-(5-chloro-3-methylpentyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is PEAJRQKVAKSCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O/c1-9(2-4-12)3-6-16-11(17)15-7-5-13-8-10(15)14-16/h5,7-9H,2-4,6H2,1H3.
What are the key properties of 2-(5-chloro-3-methylpentyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(5-chloro-3-methylpentyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 254.72 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-methylpentyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66273036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).