4-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]morpholine

C13H15BrN4O2 — CID 167793317

IUPAC4-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]morpholine
SMILESBrc1ccc(OCc2nc(N3CCOCC3)n[nH]2)cc1
InChIInChI=1S/C13H15BrN4O2/c14-10-1-3-11(4-2-10)20-9-12-15-13(17-16-12)18-5-7-19-8-6-18/h1-4H,5-9H2,(H,15,16,17)
InChIKeyWLXYFAWRULLKND-UHFFFAOYSA-N
MW339.19 g/mol
LogP1.98
Rot. Bonds4

About 4-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]morpholine

4-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]morpholine (PubChem CID 167793317) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 4-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]morpholine
PubChem CID167793317
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name4-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]morpholine
SMILESBrc1ccc(OCc2nc(N3CCOCC3)n[nH]2)cc1
InChIInChI=1S/C13H15BrN4O2/c14-10-1-3-11(4-2-10)20-9-12-15-13(17-16-12)18-5-7-19-8-6-18/h1-4H,5-9H2,(H,15,16,17)
InChIKeyWLXYFAWRULLKND-UHFFFAOYSA-N
XLogP1.98
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]morpholine (CID 167793317) is 4-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]morpholine is Brc1ccc(OCc2nc(N3CCOCC3)n[nH]2)cc1.
What is the InChIKey of 4-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]morpholine?
The InChIKey is WLXYFAWRULLKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c14-10-1-3-11(4-2-10)20-9-12-15-13(17-16-12)18-5-7-19-8-6-18/h1-4H,5-9H2,(H,15,16,17).
What are the key properties of 4-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]morpholine?
4-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]morpholine has a molecular weight of 339.19 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 167793317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).