(2R)-4-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine

C16H20BrFN4O — CID 124856023

IUPAC(2R)-4-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine
SMILESCC(C)[C@@H]1CN(c2nnc(-c3ccc(F)cc3Br)n2C)CCO1
InChIInChI=1S/C16H20BrFN4O/c1-10(2)14-9-22(6-7-23-14)16-20-19-15(21(16)3)12-5-4-11(18)8-13(12)17/h4-5,8,10,14H,6-7,9H2,1-3H3/t14-/m0/s1
InChIKeyZUIXRFNBJFIKIP-AWEZNQCLSA-N
MW383.27 g/mol
LogP3.24
Rot. Bonds3

About (2R)-4-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine

(2R)-4-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine (PubChem CID 124856023) has the molecular formula C16H20BrFN4O and a molecular weight of 383.27 g/mol. Its IUPAC name is (2R)-4-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine.

Molecular Properties

Compound Name(2R)-4-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine
PubChem CID124856023
Molecular FormulaC16H20BrFN4O
Molecular Weight383.27 g/mol
Exact Mass382.08
IUPAC Name(2R)-4-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine
SMILESCC(C)[C@@H]1CN(c2nnc(-c3ccc(F)cc3Br)n2C)CCO1
InChIInChI=1S/C16H20BrFN4O/c1-10(2)14-9-22(6-7-23-14)16-20-19-15(21(16)3)12-5-4-11(18)8-13(12)17/h4-5,8,10,14H,6-7,9H2,1-3H3/t14-/m0/s1
InChIKeyZUIXRFNBJFIKIP-AWEZNQCLSA-N
XLogP3.24
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine?
The IUPAC name of (2R)-4-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine (CID 124856023) is (2R)-4-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine.
What is the SMILES notation for (2R)-4-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine?
The canonical SMILES for (2R)-4-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine is CC(C)[C@@H]1CN(c2nnc(-c3ccc(F)cc3Br)n2C)CCO1.
What is the InChIKey of (2R)-4-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine?
The InChIKey is ZUIXRFNBJFIKIP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20BrFN4O/c1-10(2)14-9-22(6-7-23-14)16-20-19-15(21(16)3)12-5-4-11(18)8-13(12)17/h4-5,8,10,14H,6-7,9H2,1-3H3/t14-/m0/s1.
What are the key properties of (2R)-4-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine?
(2R)-4-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine has a molecular weight of 383.27 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[5-(2-bromo-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine is sourced from PubChem (CID 124856023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).