2-(4-chlorophenoxy)-1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one

C17H21ClN4O3 — CID 97342649

IUPAC2-(4-chlorophenoxy)-1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one
SMILESC[C@H](O)c1cn(C2CN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)C2)nn1
InChIInChI=1S/C17H21ClN4O3/c1-11(23)15-10-22(20-19-15)13-8-21(9-13)16(24)17(2,3)25-14-6-4-12(18)5-7-14/h4-7,10-11,13,23H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyZKVAWIUVOFBXTR-NSHDSACASA-N
MW364.83 g/mol
LogP2.23
Rot. Bonds5

About 2-(4-chlorophenoxy)-1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one

2-(4-chlorophenoxy)-1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one (PubChem CID 97342649) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one
PubChem CID97342649
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Name2-(4-chlorophenoxy)-1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one
SMILESC[C@H](O)c1cn(C2CN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)C2)nn1
InChIInChI=1S/C17H21ClN4O3/c1-11(23)15-10-22(20-19-15)13-8-21(9-13)16(24)17(2,3)25-14-6-4-12(18)5-7-14/h4-7,10-11,13,23H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyZKVAWIUVOFBXTR-NSHDSACASA-N
XLogP2.23
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenoxy)-1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-(4-chlorophenoxy)-1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one (CID 97342649) is 2-(4-chlorophenoxy)-1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one is C[C@H](O)c1cn(C2CN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)C2)nn1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one?
The InChIKey is ZKVAWIUVOFBXTR-NSHDSACASA-N. The full InChI is InChI=1S/C17H21ClN4O3/c1-11(23)15-10-22(20-19-15)13-8-21(9-13)16(24)17(2,3)25-14-6-4-12(18)5-7-14/h4-7,10-11,13,23H,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of 2-(4-chlorophenoxy)-1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one?
2-(4-chlorophenoxy)-1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one has a molecular weight of 364.83 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[3-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]azetidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 97342649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).