2-(chloromethyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline

C15H14ClN5 — CID 64579412

IUPAC2-(chloromethyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline
SMILESClCc1cc(N2CCn3cnnc3C2)c2ccccc2n1
InChIInChI=1S/C15H14ClN5/c16-8-11-7-14(12-3-1-2-4-13(12)18-11)20-5-6-21-10-17-19-15(21)9-20/h1-4,7,10H,5-6,8-9H2
InChIKeyPIGDWMIFHMYLKA-UHFFFAOYSA-N
MW299.77 g/mol
LogP2.59
Rot. Bonds2

About 2-(chloromethyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline

2-(chloromethyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline (PubChem CID 64579412) has the molecular formula C15H14ClN5 and a molecular weight of 299.77 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline.

Molecular Properties

Compound Name2-(chloromethyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline
PubChem CID64579412
Molecular FormulaC15H14ClN5
Molecular Weight299.77 g/mol
Exact Mass299.09
IUPAC Name2-(chloromethyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline
SMILESClCc1cc(N2CCn3cnnc3C2)c2ccccc2n1
InChIInChI=1S/C15H14ClN5/c16-8-11-7-14(12-3-1-2-4-13(12)18-11)20-5-6-21-10-17-19-15(21)9-20/h1-4,7,10H,5-6,8-9H2
InChIKeyPIGDWMIFHMYLKA-UHFFFAOYSA-N
XLogP2.59
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 52.59
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-(chloromethyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline?
The IUPAC name of 2-(chloromethyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline (CID 64579412) is 2-(chloromethyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline.
What is the SMILES notation for 2-(chloromethyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline?
The canonical SMILES for 2-(chloromethyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline is ClCc1cc(N2CCn3cnnc3C2)c2ccccc2n1.
What is the InChIKey of 2-(chloromethyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline?
The InChIKey is PIGDWMIFHMYLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5/c16-8-11-7-14(12-3-1-2-4-13(12)18-11)20-5-6-21-10-17-19-15(21)9-20/h1-4,7,10H,5-6,8-9H2.
What are the key properties of 2-(chloromethyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline?
2-(chloromethyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline has a molecular weight of 299.77 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)quinoline is sourced from PubChem (CID 64579412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).