2-bromo-4-[2-(1,2,4-triazol-1-yl)ethyl]morpholine

C8H13BrN4O — CID 158067133

IUPAC2-bromo-4-[2-(1,2,4-triazol-1-yl)ethyl]morpholine
SMILESBrC1CN(CCn2cncn2)CCO1
InChIInChI=1S/C8H13BrN4O/c9-8-5-12(3-4-14-8)1-2-13-7-10-6-11-13/h6-8H,1-5H2
InChIKeyFLJDJHYAILJNBI-UHFFFAOYSA-N
MW261.12 g/mol
LogP0.33
Rot. Bonds3

About 2-bromo-4-[2-(1,2,4-triazol-1-yl)ethyl]morpholine

2-bromo-4-[2-(1,2,4-triazol-1-yl)ethyl]morpholine (PubChem CID 158067133) has the molecular formula C8H13BrN4O and a molecular weight of 261.12 g/mol. Its IUPAC name is 2-bromo-4-[2-(1,2,4-triazol-1-yl)ethyl]morpholine.

Molecular Properties

Compound Name2-bromo-4-[2-(1,2,4-triazol-1-yl)ethyl]morpholine
PubChem CID158067133
Molecular FormulaC8H13BrN4O
Molecular Weight261.12 g/mol
Exact Mass260.03
IUPAC Name2-bromo-4-[2-(1,2,4-triazol-1-yl)ethyl]morpholine
SMILESBrC1CN(CCn2cncn2)CCO1
InChIInChI=1S/C8H13BrN4O/c9-8-5-12(3-4-14-8)1-2-13-7-10-6-11-13/h6-8H,1-5H2
InChIKeyFLJDJHYAILJNBI-UHFFFAOYSA-N
XLogP0.33
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 50.33
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

4-chloro-3-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]piperidine
CID 130559431
N-methyl-N-[[(2S)-4-[2-(1,2,4-triazol-1-yl)ethyl]morpholin-2-yl]methyl]pyridazin-3-amine
CID 96998278
1-[2-(1,2,4-triazol-1-yl)ethyl]piperazine;dihydrochloride
CID 54594853
[1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-yl]methanamine
CID 119909413
2-(4-methyl-1,3-thiazol-2-yl)-4-[3-(1,2,4-triazol-1-yl)propyl]morpholine
CID 86772824
(2S)-4-(3-methylbut-2-enyl)-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 95978876
1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 133109858
1-[2-(oxolan-2-yl)ethyl]-1,2,4-triazole
CID 65165120
4-[(1-methylimidazol-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 75369872
2-[3-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propyl]-1,3-benzoxazole
CID 95347991
2-[3-[(2R)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]propyl]-1,3-benzoxazole
CID 95347992
4-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 154748031

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(1,2,4-triazol-1-yl)ethyl]morpholine?
The IUPAC name of 2-bromo-4-[2-(1,2,4-triazol-1-yl)ethyl]morpholine (CID 158067133) is 2-bromo-4-[2-(1,2,4-triazol-1-yl)ethyl]morpholine.
What is the SMILES notation for 2-bromo-4-[2-(1,2,4-triazol-1-yl)ethyl]morpholine?
The canonical SMILES for 2-bromo-4-[2-(1,2,4-triazol-1-yl)ethyl]morpholine is BrC1CN(CCn2cncn2)CCO1.
What is the InChIKey of 2-bromo-4-[2-(1,2,4-triazol-1-yl)ethyl]morpholine?
The InChIKey is FLJDJHYAILJNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN4O/c9-8-5-12(3-4-14-8)1-2-13-7-10-6-11-13/h6-8H,1-5H2.
What are the key properties of 2-bromo-4-[2-(1,2,4-triazol-1-yl)ethyl]morpholine?
2-bromo-4-[2-(1,2,4-triazol-1-yl)ethyl]morpholine has a molecular weight of 261.12 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(1,2,4-triazol-1-yl)ethyl]morpholine is sourced from PubChem (CID 158067133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).