3-[2-borono-2-(4-phenyltriazol-1-yl)ethyl]benzoic acid

C17H16BN3O4 — CID 140777117

IUPAC3-[2-borono-2-(4-phenyltriazol-1-yl)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CC(B(O)O)n2cc(-c3ccccc3)nn2)c1
InChIInChI=1S/C17H16BN3O4/c22-17(23)14-8-4-5-12(9-14)10-16(18(24)25)21-11-15(19-20-21)13-6-2-1-3-7-13/h1-9,11,16,24-25H,10H2,(H,22,23)
InChIKeyZSJVVWRWUXXYJU-UHFFFAOYSA-N
MW337.14 g/mol
LogP1.44
Rot. Bonds6

About 3-[2-borono-2-(4-phenyltriazol-1-yl)ethyl]benzoic acid

3-[2-borono-2-(4-phenyltriazol-1-yl)ethyl]benzoic acid (PubChem CID 140777117) has the molecular formula C17H16BN3O4 and a molecular weight of 337.14 g/mol. Its IUPAC name is 3-[2-borono-2-(4-phenyltriazol-1-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-borono-2-(4-phenyltriazol-1-yl)ethyl]benzoic acid
PubChem CID140777117
Molecular FormulaC17H16BN3O4
Molecular Weight337.14 g/mol
Exact Mass337.12
IUPAC Name3-[2-borono-2-(4-phenyltriazol-1-yl)ethyl]benzoic acid
SMILESO=C(O)c1cccc(CC(B(O)O)n2cc(-c3ccccc3)nn2)c1
InChIInChI=1S/C17H16BN3O4/c22-17(23)14-8-4-5-12(9-14)10-16(18(24)25)21-11-15(19-20-21)13-6-2-1-3-7-13/h1-9,11,16,24-25H,10H2,(H,22,23)
InChIKeyZSJVVWRWUXXYJU-UHFFFAOYSA-N
XLogP1.44
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.14
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-borono-2-(3-carboxyphenyl)ethyl]triazole-4-carboxylic acid
CID 140777107
3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
CID 156834067
3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
CID 166434559
3-[(6-phenylpyridazin-3-yl)sulfanylmethyl]benzoic acid
CID 42763696
[(1R)-2-(3-ethylphenyl)-1-[3-(4-phenyltriazol-1-yl)propanoylamino]ethyl]boronic acid
CID 71616431
3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid
CID 18682979
3-(2-fluoropropyl)benzoic acid
CID 84658380
3-(2-bromopropyl)benzoic acid
CID 174573518
3-(3-amino-2-hydroxypropyl)benzoic acid
CID 83442546
methyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate
CID 167951503
N-benzyl-4-chloro-2-(4-phenyltriazol-1-yl)butanamide
CID 163350059
3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid
CID 45101472

Frequently Asked Questions

What is the IUPAC name of 3-[2-borono-2-(4-phenyltriazol-1-yl)ethyl]benzoic acid?
The IUPAC name of 3-[2-borono-2-(4-phenyltriazol-1-yl)ethyl]benzoic acid (CID 140777117) is 3-[2-borono-2-(4-phenyltriazol-1-yl)ethyl]benzoic acid.
What is the SMILES notation for 3-[2-borono-2-(4-phenyltriazol-1-yl)ethyl]benzoic acid?
The canonical SMILES for 3-[2-borono-2-(4-phenyltriazol-1-yl)ethyl]benzoic acid is O=C(O)c1cccc(CC(B(O)O)n2cc(-c3ccccc3)nn2)c1.
What is the InChIKey of 3-[2-borono-2-(4-phenyltriazol-1-yl)ethyl]benzoic acid?
The InChIKey is ZSJVVWRWUXXYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BN3O4/c22-17(23)14-8-4-5-12(9-14)10-16(18(24)25)21-11-15(19-20-21)13-6-2-1-3-7-13/h1-9,11,16,24-25H,10H2,(H,22,23).
What are the key properties of 3-[2-borono-2-(4-phenyltriazol-1-yl)ethyl]benzoic acid?
3-[2-borono-2-(4-phenyltriazol-1-yl)ethyl]benzoic acid has a molecular weight of 337.14 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-borono-2-(4-phenyltriazol-1-yl)ethyl]benzoic acid is sourced from PubChem (CID 140777117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).