(2S)-2-[4-[(2-bromo-4-nitrophenoxy)methyl]triazol-1-yl]-2-phenylethanol

C17H15BrN4O4 — CID 22770768

IUPAC(2S)-2-[4-[(2-bromo-4-nitrophenoxy)methyl]triazol-1-yl]-2-phenylethanol
SMILESO=[N+]([O-])c1ccc(OCc2cn([C@H](CO)c3ccccc3)nn2)c(Br)c1
InChIInChI=1S/C17H15BrN4O4/c18-15-8-14(22(24)25)6-7-17(15)26-11-13-9-21(20-19-13)16(10-23)12-4-2-1-3-5-12/h1-9,16,23H,10-11H2/t16-/m1/s1
InChIKeyWYUCFYDHCDGNJM-MRXNPFEDSA-N
MW419.24 g/mol
LogP3.11
Rot. Bonds7

About (2S)-2-[4-[(2-bromo-4-nitrophenoxy)methyl]triazol-1-yl]-2-phenylethanol

(2S)-2-[4-[(2-bromo-4-nitrophenoxy)methyl]triazol-1-yl]-2-phenylethanol (PubChem CID 22770768) has the molecular formula C17H15BrN4O4 and a molecular weight of 419.24 g/mol. Its IUPAC name is (2S)-2-[4-[(2-bromo-4-nitrophenoxy)methyl]triazol-1-yl]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[4-[(2-bromo-4-nitrophenoxy)methyl]triazol-1-yl]-2-phenylethanol
PubChem CID22770768
Molecular FormulaC17H15BrN4O4
Molecular Weight419.24 g/mol
Exact Mass418.03
IUPAC Name(2S)-2-[4-[(2-bromo-4-nitrophenoxy)methyl]triazol-1-yl]-2-phenylethanol
SMILESO=[N+]([O-])c1ccc(OCc2cn([C@H](CO)c3ccccc3)nn2)c(Br)c1
InChIInChI=1S/C17H15BrN4O4/c18-15-8-14(22(24)25)6-7-17(15)26-11-13-9-21(20-19-13)16(10-23)12-4-2-1-3-5-12/h1-9,16,23H,10-11H2/t16-/m1/s1
InChIKeyWYUCFYDHCDGNJM-MRXNPFEDSA-N
XLogP3.11
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-[(2-bromo-4-nitrophenoxy)methyl]-5-[3-(2-bromo-4-nitrophenoxy)prop-1-ynyl]triazole
CID 102086108
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-1-methyltriazole
CID 107044072
4-[4-[[4-nitro-2-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 122191353
2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene
CID 64764344
4-(2-bromo-4-nitrophenoxy)but-2-enoic acid
CID 175545802
1-[(2-bromophenyl)methoxy]-2-chloro-4-nitrobenzene
CID 54129190
2-bromo-1-[(3-methoxyphenyl)methoxy]-4-nitrobenzene
CID 23657937
2-[2-[(2-bromo-4-nitrophenyl)methoxy]phenyl]ethanol
CID 107713238
2-(2-bromo-4-nitrophenoxy)ethanamine;hydrochloride
CID 138985745
(2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol
CID 11738205
5-[(2-chloro-4-nitrophenoxy)methyl]-1-phenyltetrazole
CID 9440015
1-bromo-2-[(4-nitrophenyl)methoxy]benzene
CID 24703938

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2-bromo-4-nitrophenoxy)methyl]triazol-1-yl]-2-phenylethanol?
The IUPAC name of (2S)-2-[4-[(2-bromo-4-nitrophenoxy)methyl]triazol-1-yl]-2-phenylethanol (CID 22770768) is (2S)-2-[4-[(2-bromo-4-nitrophenoxy)methyl]triazol-1-yl]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[4-[(2-bromo-4-nitrophenoxy)methyl]triazol-1-yl]-2-phenylethanol?
The canonical SMILES for (2S)-2-[4-[(2-bromo-4-nitrophenoxy)methyl]triazol-1-yl]-2-phenylethanol is O=[N+]([O-])c1ccc(OCc2cn([C@H](CO)c3ccccc3)nn2)c(Br)c1.
What is the InChIKey of (2S)-2-[4-[(2-bromo-4-nitrophenoxy)methyl]triazol-1-yl]-2-phenylethanol?
The InChIKey is WYUCFYDHCDGNJM-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H15BrN4O4/c18-15-8-14(22(24)25)6-7-17(15)26-11-13-9-21(20-19-13)16(10-23)12-4-2-1-3-5-12/h1-9,16,23H,10-11H2/t16-/m1/s1.
What are the key properties of (2S)-2-[4-[(2-bromo-4-nitrophenoxy)methyl]triazol-1-yl]-2-phenylethanol?
(2S)-2-[4-[(2-bromo-4-nitrophenoxy)methyl]triazol-1-yl]-2-phenylethanol has a molecular weight of 419.24 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2-bromo-4-nitrophenoxy)methyl]triazol-1-yl]-2-phenylethanol is sourced from PubChem (CID 22770768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).