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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Related Compounds

2-(chloromethyl)-6-methyl-4-[(1-methylpyrazol-4-yl)methyl]morpholine
CID 102936721
2-(chloromethyl)-6-methyl-4-(pyridin-4-ylmethyl)morpholine
CID 102936755
(3aS,6aR)-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 77078962
(3R,4S)-4-cyclopropyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 154897799
4-[(4-bromophenyl)methyl]-2-(chloromethyl)-6-methylmorpholine
CID 102936655
1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidin-4-ol
CID 114502580
(6S)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-(methoxymethyl)-2,2-dimethylmorpholine
CID 129345524
5-[[(3S)-3-(cyclopentylmethyl)pyrrolidin-1-yl]methyl]-1-ethyl-1,2,4-triazole
CID 100699656
6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682003
2-(chloromethyl)-4-[(2,4-dichlorophenyl)methyl]-6-methylmorpholine
CID 102936602
3-(bromomethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 80679311
4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyl-6-(phenoxymethyl)morpholine
CID 128976072

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).