2-[3-(piperidin-4-ylidenemethyl)-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol

C19H19N5O — CID 163907109

IUPAC2-[3-(piperidin-4-ylidenemethyl)-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol
SMILESOc1cc(-n2cccc2)ccc1-c1cnc(C=C2CCNCC2)nn1
InChIInChI=1S/C19H19N5O/c25-18-12-15(24-9-1-2-10-24)3-4-16(18)17-13-21-19(23-22-17)11-14-5-7-20-8-6-14/h1-4,9-13,20,25H,5-8H2
InChIKeyQDWMIZLURLAZAS-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.80
Rot. Bonds3

About 2-[3-(piperidin-4-ylidenemethyl)-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol

2-[3-(piperidin-4-ylidenemethyl)-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol (PubChem CID 163907109) has the molecular formula C19H19N5O and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[3-(piperidin-4-ylidenemethyl)-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol.

Molecular Properties

Compound Name2-[3-(piperidin-4-ylidenemethyl)-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol
PubChem CID163907109
Molecular FormulaC19H19N5O
Molecular Weight333.39 g/mol
Exact Mass333.16
IUPAC Name2-[3-(piperidin-4-ylidenemethyl)-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol
SMILESOc1cc(-n2cccc2)ccc1-c1cnc(C=C2CCNCC2)nn1
InChIInChI=1S/C19H19N5O/c25-18-12-15(24-9-1-2-10-24)3-4-16(18)17-13-21-19(23-22-17)11-14-5-7-20-8-6-14/h1-4,9-13,20,25H,5-8H2
InChIKeyQDWMIZLURLAZAS-UHFFFAOYSA-N
XLogP2.80
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(piperidin-4-ylidenemethyl)-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol?
The IUPAC name of 2-[3-(piperidin-4-ylidenemethyl)-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol (CID 163907109) is 2-[3-(piperidin-4-ylidenemethyl)-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol.
What is the SMILES notation for 2-[3-(piperidin-4-ylidenemethyl)-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol?
The canonical SMILES for 2-[3-(piperidin-4-ylidenemethyl)-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol is Oc1cc(-n2cccc2)ccc1-c1cnc(C=C2CCNCC2)nn1.
What is the InChIKey of 2-[3-(piperidin-4-ylidenemethyl)-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol?
The InChIKey is QDWMIZLURLAZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O/c25-18-12-15(24-9-1-2-10-24)3-4-16(18)17-13-21-19(23-22-17)11-14-5-7-20-8-6-14/h1-4,9-13,20,25H,5-8H2.
What are the key properties of 2-[3-(piperidin-4-ylidenemethyl)-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol?
2-[3-(piperidin-4-ylidenemethyl)-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol has a molecular weight of 333.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(piperidin-4-ylidenemethyl)-1,2,4-triazin-6-yl]-5-pyrrol-1-ylphenol is sourced from PubChem (CID 163907109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).