4-(1-ethyl-5-phenyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide

C15H19IN4O — CID 6400920

IUPAC4-(1-ethyl-5-phenyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide
SMILESCC[n+]1cc(-c2ccccc2)nc(N2CCOCC2)n1.[I-]
InChIInChI=1S/C15H19N4O.HI/c1-2-19-12-14(13-6-4-3-5-7-13)16-15(17-19)18-8-10-20-11-9-18;/h3-7,12H,2,8-11H2,1H3;1H/q+1;/p-1
InChIKeyXAGHRBDYDAMXHL-UHFFFAOYSA-M
MW398.25 g/mol
LogP-1.71
Rot. Bonds3

About 4-(1-ethyl-5-phenyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide

4-(1-ethyl-5-phenyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide (PubChem CID 6400920) has the molecular formula C15H19IN4O and a molecular weight of 398.25 g/mol. Its IUPAC name is 4-(1-ethyl-5-phenyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide.

Molecular Properties

Compound Name4-(1-ethyl-5-phenyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide
PubChem CID6400920
Molecular FormulaC15H19IN4O
Molecular Weight398.25 g/mol
Exact Mass398.06
IUPAC Name4-(1-ethyl-5-phenyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide
SMILESCC[n+]1cc(-c2ccccc2)nc(N2CCOCC2)n1.[I-]
InChIInChI=1S/C15H19N4O.HI/c1-2-19-12-14(13-6-4-3-5-7-13)16-15(17-19)18-8-10-20-11-9-18;/h3-7,12H,2,8-11H2,1H3;1H/q+1;/p-1
InChIKeyXAGHRBDYDAMXHL-UHFFFAOYSA-M
XLogP-1.71
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 5-1.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-5-phenyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide?
The IUPAC name of 4-(1-ethyl-5-phenyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide (CID 6400920) is 4-(1-ethyl-5-phenyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide.
What is the SMILES notation for 4-(1-ethyl-5-phenyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide?
The canonical SMILES for 4-(1-ethyl-5-phenyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide is CC[n+]1cc(-c2ccccc2)nc(N2CCOCC2)n1.[I-].
What is the InChIKey of 4-(1-ethyl-5-phenyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide?
The InChIKey is XAGHRBDYDAMXHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19N4O.HI/c1-2-19-12-14(13-6-4-3-5-7-13)16-15(17-19)18-8-10-20-11-9-18;/h3-7,12H,2,8-11H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-(1-ethyl-5-phenyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide?
4-(1-ethyl-5-phenyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide has a molecular weight of 398.25 g/mol, XLogP of -1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-5-phenyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide is sourced from PubChem (CID 6400920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).