[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]boronic acid

C9H10BN3O2 — CID 66699828

IUPAC[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]boronic acid
SMILESCc1nc(-c2ccc(B(O)O)cc2)n[nH]1
InChIInChI=1S/C9H10BN3O2/c1-6-11-9(13-12-6)7-2-4-8(5-3-7)10(14)15/h2-5,14-15H,1H3,(H,11,12,13)
InChIKeyHSTKLZJQWSPAOH-UHFFFAOYSA-N
MW203.01 g/mol
LogP-0.54
Rot. Bonds2

About [4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]boronic acid

[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]boronic acid (PubChem CID 66699828) has the molecular formula C9H10BN3O2 and a molecular weight of 203.01 g/mol. Its IUPAC name is [4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]boronic acid
PubChem CID66699828
Molecular FormulaC9H10BN3O2
Molecular Weight203.01 g/mol
Exact Mass203.09
IUPAC Name[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]boronic acid
SMILESCc1nc(-c2ccc(B(O)O)cc2)n[nH]1
InChIInChI=1S/C9H10BN3O2/c1-6-11-9(13-12-6)7-2-4-8(5-3-7)10(14)15/h2-5,14-15H,1H3,(H,11,12,13)
InChIKeyHSTKLZJQWSPAOH-UHFFFAOYSA-N
XLogP-0.54
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.01
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]boronic acid?
The IUPAC name of [4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]boronic acid (CID 66699828) is [4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]boronic acid.
What is the SMILES notation for [4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]boronic acid?
The canonical SMILES for [4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]boronic acid is Cc1nc(-c2ccc(B(O)O)cc2)n[nH]1.
What is the InChIKey of [4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]boronic acid?
The InChIKey is HSTKLZJQWSPAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BN3O2/c1-6-11-9(13-12-6)7-2-4-8(5-3-7)10(14)15/h2-5,14-15H,1H3,(H,11,12,13).
What are the key properties of [4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]boronic acid?
[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]boronic acid has a molecular weight of 203.01 g/mol, XLogP of -0.54, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]boronic acid is sourced from PubChem (CID 66699828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).