2-(chloromethyl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylmorpholine

C11H19ClN4O — CID 102936635

IUPAC2-(chloromethyl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylmorpholine
SMILESCCn1ncnc1CN1CC(C)OC(CCl)C1
InChIInChI=1S/C11H19ClN4O/c1-3-16-11(13-8-14-16)7-15-5-9(2)17-10(4-12)6-15/h8-10H,3-7H2,1-2H3
InChIKeyWYPYAWIMFMZDAS-UHFFFAOYSA-N
MW258.75 g/mol
LogP1.13
Rot. Bonds4

About 2-(chloromethyl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylmorpholine

2-(chloromethyl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylmorpholine (PubChem CID 102936635) has the molecular formula C11H19ClN4O and a molecular weight of 258.75 g/mol. Its IUPAC name is 2-(chloromethyl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylmorpholine.

Molecular Properties

Compound Name2-(chloromethyl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylmorpholine
PubChem CID102936635
Molecular FormulaC11H19ClN4O
Molecular Weight258.75 g/mol
Exact Mass258.12
IUPAC Name2-(chloromethyl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylmorpholine
SMILESCCn1ncnc1CN1CC(C)OC(CCl)C1
InChIInChI=1S/C11H19ClN4O/c1-3-16-11(13-8-14-16)7-15-5-9(2)17-10(4-12)6-15/h8-10H,3-7H2,1-2H3
InChIKeyWYPYAWIMFMZDAS-UHFFFAOYSA-N
XLogP1.13
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylmorpholine?
The IUPAC name of 2-(chloromethyl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylmorpholine (CID 102936635) is 2-(chloromethyl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylmorpholine.
What is the SMILES notation for 2-(chloromethyl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylmorpholine?
The canonical SMILES for 2-(chloromethyl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylmorpholine is CCn1ncnc1CN1CC(C)OC(CCl)C1.
What is the InChIKey of 2-(chloromethyl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylmorpholine?
The InChIKey is WYPYAWIMFMZDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN4O/c1-3-16-11(13-8-14-16)7-15-5-9(2)17-10(4-12)6-15/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-(chloromethyl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylmorpholine?
2-(chloromethyl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylmorpholine has a molecular weight of 258.75 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylmorpholine is sourced from PubChem (CID 102936635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).