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

C16H21IN4O — CID 15209953

IUPAC4-(5-phenyl-1-propyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide
SMILESCCC[n+]1cc(-c2ccccc2)nc(N2CCOCC2)n1.[I-]
InChIInChI=1S/C16H21N4O.HI/c1-2-8-20-13-15(14-6-4-3-5-7-14)17-16(18-20)19-9-11-21-12-10-19;/h3-7,13H,2,8-12H2,1H3;1H/q+1;/p-1
InChIKeyMKWSQCRJDKHCSX-UHFFFAOYSA-M
MW412.28 g/mol
LogP-1.32
Rot. Bonds4

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

4-(5-phenyl-1-propyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide (PubChem CID 15209953) has the molecular formula C16H21IN4O and a molecular weight of 412.28 g/mol. Its IUPAC name is 4-(5-phenyl-1-propyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide.

Molecular Properties

Compound Name4-(5-phenyl-1-propyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide
PubChem CID15209953
Molecular FormulaC16H21IN4O
Molecular Weight412.28 g/mol
Exact Mass412.08
IUPAC Name4-(5-phenyl-1-propyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide
SMILESCCC[n+]1cc(-c2ccccc2)nc(N2CCOCC2)n1.[I-]
InChIInChI=1S/C16H21N4O.HI/c1-2-8-20-13-15(14-6-4-3-5-7-14)17-16(18-20)19-9-11-21-12-10-19;/h3-7,13H,2,8-12H2,1H3;1H/q+1;/p-1
InChIKeyMKWSQCRJDKHCSX-UHFFFAOYSA-M
XLogP-1.32
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 5-1.32
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-(5-phenyl-1-propyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide?
The IUPAC name of 4-(5-phenyl-1-propyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide (CID 15209953) is 4-(5-phenyl-1-propyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide.
What is the SMILES notation for 4-(5-phenyl-1-propyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide?
The canonical SMILES for 4-(5-phenyl-1-propyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide is CCC[n+]1cc(-c2ccccc2)nc(N2CCOCC2)n1.[I-].
What is the InChIKey of 4-(5-phenyl-1-propyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide?
The InChIKey is MKWSQCRJDKHCSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21N4O.HI/c1-2-8-20-13-15(14-6-4-3-5-7-14)17-16(18-20)19-9-11-21-12-10-19;/h3-7,13H,2,8-12H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-(5-phenyl-1-propyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide?
4-(5-phenyl-1-propyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide has a molecular weight of 412.28 g/mol, XLogP of -1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-phenyl-1-propyl-1,2,4-triazin-1-ium-3-yl)morpholine iodide is sourced from PubChem (CID 15209953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).