2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[3-(3-methylphenoxy)propyl]morpholine

C18H26N4O2 — CID 71928003

IUPAC2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[3-(3-methylphenoxy)propyl]morpholine
SMILESCCc1nc(C2CN(CCCOc3cccc(C)c3)CCO2)n[nH]1
InChIInChI=1S/C18H26N4O2/c1-3-17-19-18(21-20-17)16-13-22(9-11-24-16)8-5-10-23-15-7-4-6-14(2)12-15/h4,6-7,12,16H,3,5,8-11,13H2,1-2H3,(H,19,20,21)
InChIKeyMUWIGXGXPYQMHS-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.52
Rot. Bonds7

About 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[3-(3-methylphenoxy)propyl]morpholine

2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[3-(3-methylphenoxy)propyl]morpholine (PubChem CID 71928003) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[3-(3-methylphenoxy)propyl]morpholine.

Molecular Properties

Compound Name2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[3-(3-methylphenoxy)propyl]morpholine
PubChem CID71928003
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[3-(3-methylphenoxy)propyl]morpholine
SMILESCCc1nc(C2CN(CCCOc3cccc(C)c3)CCO2)n[nH]1
InChIInChI=1S/C18H26N4O2/c1-3-17-19-18(21-20-17)16-13-22(9-11-24-16)8-5-10-23-15-7-4-6-14(2)12-15/h4,6-7,12,16H,3,5,8-11,13H2,1-2H3,(H,19,20,21)
InChIKeyMUWIGXGXPYQMHS-UHFFFAOYSA-N
XLogP2.52
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[3-(3-methylphenoxy)propyl]morpholine?
The IUPAC name of 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[3-(3-methylphenoxy)propyl]morpholine (CID 71928003) is 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[3-(3-methylphenoxy)propyl]morpholine.
What is the SMILES notation for 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[3-(3-methylphenoxy)propyl]morpholine?
The canonical SMILES for 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[3-(3-methylphenoxy)propyl]morpholine is CCc1nc(C2CN(CCCOc3cccc(C)c3)CCO2)n[nH]1.
What is the InChIKey of 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[3-(3-methylphenoxy)propyl]morpholine?
The InChIKey is MUWIGXGXPYQMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-3-17-19-18(21-20-17)16-13-22(9-11-24-16)8-5-10-23-15-7-4-6-14(2)12-15/h4,6-7,12,16H,3,5,8-11,13H2,1-2H3,(H,19,20,21).
What are the key properties of 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[3-(3-methylphenoxy)propyl]morpholine?
2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[3-(3-methylphenoxy)propyl]morpholine has a molecular weight of 330.43 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-[3-(3-methylphenoxy)propyl]morpholine is sourced from PubChem (CID 71928003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).