[3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid

C12H14BN3O5 — CID 169399234

IUPAC[3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid
SMILESCCOC(=O)c1n[nH]nc1-c1cc(B(O)O)ccc1OC
InChIInChI=1S/C12H14BN3O5/c1-3-21-12(17)11-10(14-16-15-11)8-6-7(13(18)19)4-5-9(8)20-2/h4-6,18-19H,3H2,1-2H3,(H,14,15,16)
InChIKeyDPVXSYKIQKULFX-UHFFFAOYSA-N
MW291.07 g/mol
LogP-0.66
Rot. Bonds5

About [3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid

[3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid (PubChem CID 169399234) has the molecular formula C12H14BN3O5 and a molecular weight of 291.07 g/mol. Its IUPAC name is [3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid
PubChem CID169399234
Molecular FormulaC12H14BN3O5
Molecular Weight291.07 g/mol
Exact Mass291.10
IUPAC Name[3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid
SMILESCCOC(=O)c1n[nH]nc1-c1cc(B(O)O)ccc1OC
InChIInChI=1S/C12H14BN3O5/c1-3-21-12(17)11-10(14-16-15-11)8-6-7(13(18)19)4-5-9(8)20-2/h4-6,18-19H,3H2,1-2H3,(H,14,15,16)
InChIKeyDPVXSYKIQKULFX-UHFFFAOYSA-N
XLogP-0.66
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.07
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169399469
ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169400485
ethyl 5-(3,5-dichloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400413
ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401473
ethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400127
ethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401619
ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400537
5-(5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402198
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169400645

Frequently Asked Questions

What is the IUPAC name of [3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid?
The IUPAC name of [3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid (CID 169399234) is [3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid?
The canonical SMILES for [3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid is CCOC(=O)c1n[nH]nc1-c1cc(B(O)O)ccc1OC.
What is the InChIKey of [3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid?
The InChIKey is DPVXSYKIQKULFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BN3O5/c1-3-21-12(17)11-10(14-16-15-11)8-6-7(13(18)19)4-5-9(8)20-2/h4-6,18-19H,3H2,1-2H3,(H,14,15,16).
What are the key properties of [3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid?
[3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid has a molecular weight of 291.07 g/mol, XLogP of -0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 169399234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).