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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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).