[2-methoxy-5-(1H-1,2,4-triazol-5-ylmethyl)phenyl]boronic acid

C10H12BN3O3 — CID 121216072

IUPAC[2-methoxy-5-(1H-1,2,4-triazol-5-ylmethyl)phenyl]boronic acid
SMILESCOc1ccc(Cc2ncn[nH]2)cc1B(O)O
InChIInChI=1S/C10H12BN3O3/c1-17-9-3-2-7(4-8(9)11(15)16)5-10-12-6-13-14-10/h2-4,6,15-16H,5H2,1H3,(H,12,13,14)
InChIKeyACCBZPNKEGIDMP-UHFFFAOYSA-N
MW233.04 g/mol
LogP-0.92
Rot. Bonds4

About [2-methoxy-5-(1H-1,2,4-triazol-5-ylmethyl)phenyl]boronic acid

[2-methoxy-5-(1H-1,2,4-triazol-5-ylmethyl)phenyl]boronic acid (PubChem CID 121216072) has the molecular formula C10H12BN3O3 and a molecular weight of 233.04 g/mol. Its IUPAC name is [2-methoxy-5-(1H-1,2,4-triazol-5-ylmethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-methoxy-5-(1H-1,2,4-triazol-5-ylmethyl)phenyl]boronic acid
PubChem CID121216072
Molecular FormulaC10H12BN3O3
Molecular Weight233.04 g/mol
Exact Mass233.10
IUPAC Name[2-methoxy-5-(1H-1,2,4-triazol-5-ylmethyl)phenyl]boronic acid
SMILESCOc1ccc(Cc2ncn[nH]2)cc1B(O)O
InChIInChI=1S/C10H12BN3O3/c1-17-9-3-2-7(4-8(9)11(15)16)5-10-12-6-13-14-10/h2-4,6,15-16H,5H2,1H3,(H,12,13,14)
InChIKeyACCBZPNKEGIDMP-UHFFFAOYSA-N
XLogP-0.92
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.04
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(bromomethyl)-2-methoxyphenyl]boronic acid
CID 100973715
1-(4-methoxy-3-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 54885267
2-(3-methoxy-4-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54885247
N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546146
(2-methoxy-5-methylphenyl)boronic acid
CID 2773485
[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid
CID 90360455
1-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine
CID 60978882
[2-methoxy-5-[(3-methylphenyl)methylsulfanylmethyl]phenyl]boronic acid
CID 62766582
4-ethoxy-3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 60982282
2-methyl-7-(1H-1,2,4-triazol-5-ylmethyl)imidazo[1,2-a]pyridine
CID 126624957
N-[3-(1H-1,2,4-triazol-5-ylmethyl)phenyl]acetamide
CID 59942874
[2-methoxy-5-(2,2,2-trifluoroethoxymethyl)phenyl]boronic acid
CID 54971116

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-(1H-1,2,4-triazol-5-ylmethyl)phenyl]boronic acid?
The IUPAC name of [2-methoxy-5-(1H-1,2,4-triazol-5-ylmethyl)phenyl]boronic acid (CID 121216072) is [2-methoxy-5-(1H-1,2,4-triazol-5-ylmethyl)phenyl]boronic acid.
What is the SMILES notation for [2-methoxy-5-(1H-1,2,4-triazol-5-ylmethyl)phenyl]boronic acid?
The canonical SMILES for [2-methoxy-5-(1H-1,2,4-triazol-5-ylmethyl)phenyl]boronic acid is COc1ccc(Cc2ncn[nH]2)cc1B(O)O.
What is the InChIKey of [2-methoxy-5-(1H-1,2,4-triazol-5-ylmethyl)phenyl]boronic acid?
The InChIKey is ACCBZPNKEGIDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BN3O3/c1-17-9-3-2-7(4-8(9)11(15)16)5-10-12-6-13-14-10/h2-4,6,15-16H,5H2,1H3,(H,12,13,14).
What are the key properties of [2-methoxy-5-(1H-1,2,4-triazol-5-ylmethyl)phenyl]boronic acid?
[2-methoxy-5-(1H-1,2,4-triazol-5-ylmethyl)phenyl]boronic acid has a molecular weight of 233.04 g/mol, XLogP of -0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-(1H-1,2,4-triazol-5-ylmethyl)phenyl]boronic acid is sourced from PubChem (CID 121216072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).