[(2S)-1-[4-(3-formyloxyphenyl)triazol-1-yl]propan-2-yl]boronic acid

C12H14BN3O4 — CID 174108613

IUPAC[(2S)-1-[4-(3-formyloxyphenyl)triazol-1-yl]propan-2-yl]boronic acid
SMILESC[C@@H](Cn1cc(-c2cccc(OC=O)c2)nn1)B(O)O
InChIInChI=1S/C12H14BN3O4/c1-9(13(18)19)6-16-7-12(14-15-16)10-3-2-4-11(5-10)20-8-17/h2-5,7-9,18-19H,6H2,1H3/t9-/m0/s1
InChIKeyMIWJLWANALFJOT-VIFPVBQESA-N
MW275.07 g/mol
LogP0.34
Rot. Bonds6

About [(2S)-1-[4-(3-formyloxyphenyl)triazol-1-yl]propan-2-yl]boronic acid

[(2S)-1-[4-(3-formyloxyphenyl)triazol-1-yl]propan-2-yl]boronic acid (PubChem CID 174108613) has the molecular formula C12H14BN3O4 and a molecular weight of 275.07 g/mol. Its IUPAC name is [(2S)-1-[4-(3-formyloxyphenyl)triazol-1-yl]propan-2-yl]boronic acid.

Molecular Properties

Compound Name[(2S)-1-[4-(3-formyloxyphenyl)triazol-1-yl]propan-2-yl]boronic acid
PubChem CID174108613
Molecular FormulaC12H14BN3O4
Molecular Weight275.07 g/mol
Exact Mass275.11
IUPAC Name[(2S)-1-[4-(3-formyloxyphenyl)triazol-1-yl]propan-2-yl]boronic acid
SMILESC[C@@H](Cn1cc(-c2cccc(OC=O)c2)nn1)B(O)O
InChIInChI=1S/C12H14BN3O4/c1-9(13(18)19)6-16-7-12(14-15-16)10-3-2-4-11(5-10)20-8-17/h2-5,7-9,18-19H,6H2,1H3/t9-/m0/s1
InChIKeyMIWJLWANALFJOT-VIFPVBQESA-N
XLogP0.34
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.07
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-(3-ethoxyphenyl)-1-[(4-propan-2-ylphenyl)methyl]triazole
CID 166349386
[3-(1-benzyltriazol-4-yl)phenyl] N-methylcarbamate
CID 66593699
1-(4-phenyltriazol-1-yl)-3-propan-2-yloxypropan-2-ol
CID 139241140
1-(2-ethylphenyl)-4-(3-prop-2-enoxyphenyl)triazole
CID 20977591
5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208619
[(1R)-2-[4-(3-aminophenyl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid
CID 71550249
(3-formyloxyphenyl) formate
CID 18792339
2,4,6-tris[3-(1-propan-2-yltriazol-4-yl)phenoxy]-1,3,5-triazine
CID 140937807
1-(2,2-diethoxyethyl)-4-phenyltriazole
CID 134693344
ethyl 2-[4-(3-hydroxyphenyl)triazol-1-yl]acetate
CID 70847799
3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]phenol
CID 122179796
2-[4-(4-methylphenyl)triazol-1-yl]ethane-1,1-diol
CID 134693308

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(3-formyloxyphenyl)triazol-1-yl]propan-2-yl]boronic acid?
The IUPAC name of [(2S)-1-[4-(3-formyloxyphenyl)triazol-1-yl]propan-2-yl]boronic acid (CID 174108613) is [(2S)-1-[4-(3-formyloxyphenyl)triazol-1-yl]propan-2-yl]boronic acid.
What is the SMILES notation for [(2S)-1-[4-(3-formyloxyphenyl)triazol-1-yl]propan-2-yl]boronic acid?
The canonical SMILES for [(2S)-1-[4-(3-formyloxyphenyl)triazol-1-yl]propan-2-yl]boronic acid is C[C@@H](Cn1cc(-c2cccc(OC=O)c2)nn1)B(O)O.
What is the InChIKey of [(2S)-1-[4-(3-formyloxyphenyl)triazol-1-yl]propan-2-yl]boronic acid?
The InChIKey is MIWJLWANALFJOT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14BN3O4/c1-9(13(18)19)6-16-7-12(14-15-16)10-3-2-4-11(5-10)20-8-17/h2-5,7-9,18-19H,6H2,1H3/t9-/m0/s1.
What are the key properties of [(2S)-1-[4-(3-formyloxyphenyl)triazol-1-yl]propan-2-yl]boronic acid?
[(2S)-1-[4-(3-formyloxyphenyl)triazol-1-yl]propan-2-yl]boronic acid has a molecular weight of 275.07 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(3-formyloxyphenyl)triazol-1-yl]propan-2-yl]boronic acid is sourced from PubChem (CID 174108613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).