3-(3-bromophenoxy)-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]propan-1-one

C16H19BrN4O3 — CID 97342690

IUPAC3-(3-bromophenoxy)-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]propan-1-one
SMILESC[C@@H](O)c1cn(C2CN(C(=O)CCOc3cccc(Br)c3)C2)nn1
InChIInChI=1S/C16H19BrN4O3/c1-11(22)15-10-21(19-18-15)13-8-20(9-13)16(23)5-6-24-14-4-2-3-12(17)7-14/h2-4,7,10-11,13,22H,5-6,8-9H2,1H3/t11-/m1/s1
InChIKeyCUYHRHVCVCFCFW-LLVKDONJSA-N
MW395.26 g/mol
LogP1.95
Rot. Bonds6

About 3-(3-bromophenoxy)-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]propan-1-one

3-(3-bromophenoxy)-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]propan-1-one (PubChem CID 97342690) has the molecular formula C16H19BrN4O3 and a molecular weight of 395.26 g/mol. Its IUPAC name is 3-(3-bromophenoxy)-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-bromophenoxy)-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]propan-1-one
PubChem CID97342690
Molecular FormulaC16H19BrN4O3
Molecular Weight395.26 g/mol
Exact Mass394.06
IUPAC Name3-(3-bromophenoxy)-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]propan-1-one
SMILESC[C@@H](O)c1cn(C2CN(C(=O)CCOc3cccc(Br)c3)C2)nn1
InChIInChI=1S/C16H19BrN4O3/c1-11(22)15-10-21(19-18-15)13-8-20(9-13)16(23)5-6-24-14-4-2-3-12(17)7-14/h2-4,7,10-11,13,22H,5-6,8-9H2,1H3/t11-/m1/s1
InChIKeyCUYHRHVCVCFCFW-LLVKDONJSA-N
XLogP1.95
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenoxy)-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-bromophenoxy)-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]propan-1-one (CID 97342690) is 3-(3-bromophenoxy)-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-bromophenoxy)-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-bromophenoxy)-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]propan-1-one is C[C@@H](O)c1cn(C2CN(C(=O)CCOc3cccc(Br)c3)C2)nn1.
What is the InChIKey of 3-(3-bromophenoxy)-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]propan-1-one?
The InChIKey is CUYHRHVCVCFCFW-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19BrN4O3/c1-11(22)15-10-21(19-18-15)13-8-20(9-13)16(23)5-6-24-14-4-2-3-12(17)7-14/h2-4,7,10-11,13,22H,5-6,8-9H2,1H3/t11-/m1/s1.
What are the key properties of 3-(3-bromophenoxy)-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]propan-1-one?
3-(3-bromophenoxy)-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]propan-1-one has a molecular weight of 395.26 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenoxy)-1-[3-[4-[(1R)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]propan-1-one is sourced from PubChem (CID 97342690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).