butyl 6-(6-phenyl-1,2,4-triazin-3-yl)pyridine-2-carboxylate

C19H18N4O2 — CID 135393772

IUPACbutyl 6-(6-phenyl-1,2,4-triazin-3-yl)pyridine-2-carboxylate
SMILESCCCCOC(=O)c1cccc(-c2ncc(-c3ccccc3)nn2)n1
InChIInChI=1S/C19H18N4O2/c1-2-3-12-25-19(24)16-11-7-10-15(21-16)18-20-13-17(22-23-18)14-8-5-4-6-9-14/h4-11,13H,2-3,12H2,1H3
InChIKeyDIBUUZUBUMIIEG-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.56
Rot. Bonds6

About butyl 6-(6-phenyl-1,2,4-triazin-3-yl)pyridine-2-carboxylate

butyl 6-(6-phenyl-1,2,4-triazin-3-yl)pyridine-2-carboxylate (PubChem CID 135393772) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is butyl 6-(6-phenyl-1,2,4-triazin-3-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namebutyl 6-(6-phenyl-1,2,4-triazin-3-yl)pyridine-2-carboxylate
PubChem CID135393772
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Namebutyl 6-(6-phenyl-1,2,4-triazin-3-yl)pyridine-2-carboxylate
SMILESCCCCOC(=O)c1cccc(-c2ncc(-c3ccccc3)nn2)n1
InChIInChI=1S/C19H18N4O2/c1-2-3-12-25-19(24)16-11-7-10-15(21-16)18-20-13-17(22-23-18)14-8-5-4-6-9-14/h4-11,13H,2-3,12H2,1H3
InChIKeyDIBUUZUBUMIIEG-UHFFFAOYSA-N
XLogP3.56
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
CID 91735947
2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
CID 91710089
6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
1,1'-biphenyl;butyl benzoate
CID 67401065
dibutyl pyridine-2,5-dicarboxylate
CID 4266603
2-O-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
CID 91710093
2-O-ethyl 6-O-tridecyl pyridine-2,6-dicarboxylate
CID 91732217
(111C)butyl benzoate
CID 11994383
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
butyl 5-aminopyridine-2-carboxylate
CID 81315833
hexyl 4-pyridin-2-ylbenzoate
CID 132598707

Frequently Asked Questions

What is the IUPAC name of butyl 6-(6-phenyl-1,2,4-triazin-3-yl)pyridine-2-carboxylate?
The IUPAC name of butyl 6-(6-phenyl-1,2,4-triazin-3-yl)pyridine-2-carboxylate (CID 135393772) is butyl 6-(6-phenyl-1,2,4-triazin-3-yl)pyridine-2-carboxylate.
What is the SMILES notation for butyl 6-(6-phenyl-1,2,4-triazin-3-yl)pyridine-2-carboxylate?
The canonical SMILES for butyl 6-(6-phenyl-1,2,4-triazin-3-yl)pyridine-2-carboxylate is CCCCOC(=O)c1cccc(-c2ncc(-c3ccccc3)nn2)n1.
What is the InChIKey of butyl 6-(6-phenyl-1,2,4-triazin-3-yl)pyridine-2-carboxylate?
The InChIKey is DIBUUZUBUMIIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-2-3-12-25-19(24)16-11-7-10-15(21-16)18-20-13-17(22-23-18)14-8-5-4-6-9-14/h4-11,13H,2-3,12H2,1H3.
What are the key properties of butyl 6-(6-phenyl-1,2,4-triazin-3-yl)pyridine-2-carboxylate?
butyl 6-(6-phenyl-1,2,4-triazin-3-yl)pyridine-2-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-(6-phenyl-1,2,4-triazin-3-yl)pyridine-2-carboxylate is sourced from PubChem (CID 135393772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).