7-[[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline

C22H19N6OP — CID 163677939

IUPAC7-[[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
SMILESCP(C)(=O)c1cccc(-c2cnc3nnn(Cc4ccc5cccnc5c4)c3n2)c1
InChIInChI=1S/C22H19N6OP/c1-30(2,29)18-7-3-5-17(12-18)20-13-24-21-22(25-20)28(27-26-21)14-15-8-9-16-6-4-10-23-19(16)11-15/h3-13H,14H2,1-2H3
InChIKeyQIAZYYMCSOERQR-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.73
Rot. Bonds4

About 7-[[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline

7-[[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline (PubChem CID 163677939) has the molecular formula C22H19N6OP and a molecular weight of 414.41 g/mol. Its IUPAC name is 7-[[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline.

Molecular Properties

Compound Name7-[[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
PubChem CID163677939
Molecular FormulaC22H19N6OP
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name7-[[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
SMILESCP(C)(=O)c1cccc(-c2cnc3nnn(Cc4ccc5cccnc5c4)c3n2)c1
InChIInChI=1S/C22H19N6OP/c1-30(2,29)18-7-3-5-17(12-18)20-13-24-21-22(25-20)28(27-26-21)14-15-8-9-16-6-4-10-23-19(16)11-15/h3-13H,14H2,1-2H3
InChIKeyQIAZYYMCSOERQR-UHFFFAOYSA-N
XLogP3.73
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline?
The IUPAC name of 7-[[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline (CID 163677939) is 7-[[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline.
What is the SMILES notation for 7-[[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline?
The canonical SMILES for 7-[[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline is CP(C)(=O)c1cccc(-c2cnc3nnn(Cc4ccc5cccnc5c4)c3n2)c1.
What is the InChIKey of 7-[[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline?
The InChIKey is QIAZYYMCSOERQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N6OP/c1-30(2,29)18-7-3-5-17(12-18)20-13-24-21-22(25-20)28(27-26-21)14-15-8-9-16-6-4-10-23-19(16)11-15/h3-13H,14H2,1-2H3.
What are the key properties of 7-[[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline?
7-[[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline has a molecular weight of 414.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(3-dimethylphosphorylphenyl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline is sourced from PubChem (CID 163677939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).