[4-[(4-phenyltriazol-1-yl)methyl]phenyl]borinic acid

C15H14BN3O — CID 143877814

IUPAC[4-[(4-phenyltriazol-1-yl)methyl]phenyl]borinic acid
SMILESOBc1ccc(Cn2cc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C15H14BN3O/c20-16-14-8-6-12(7-9-14)10-19-11-15(17-18-19)13-4-2-1-3-5-13/h1-9,11,16,20H,10H2
InChIKeyXBRFJVHGKAASSG-UHFFFAOYSA-N
MW263.11 g/mol
LogP0.96
Rot. Bonds4

About [4-[(4-phenyltriazol-1-yl)methyl]phenyl]borinic acid

[4-[(4-phenyltriazol-1-yl)methyl]phenyl]borinic acid (PubChem CID 143877814) has the molecular formula C15H14BN3O and a molecular weight of 263.11 g/mol. Its IUPAC name is [4-[(4-phenyltriazol-1-yl)methyl]phenyl]borinic acid.

Molecular Properties

Compound Name[4-[(4-phenyltriazol-1-yl)methyl]phenyl]borinic acid
PubChem CID143877814
Molecular FormulaC15H14BN3O
Molecular Weight263.11 g/mol
Exact Mass263.12
IUPAC Name[4-[(4-phenyltriazol-1-yl)methyl]phenyl]borinic acid
SMILESOBc1ccc(Cn2cc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C15H14BN3O/c20-16-14-8-6-12(7-9-14)10-19-11-15(17-18-19)13-4-2-1-3-5-13/h1-9,11,16,20H,10H2
InChIKeyXBRFJVHGKAASSG-UHFFFAOYSA-N
XLogP0.96
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.11
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]pyrimidine
CID 147598461
1-benzyl-4-(4-chlorophenyl)triazole
CID 24809363
1-[(3-benzylphenyl)methyl]-4-phenyltriazole
CID 11993966
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole
CID 174984307
2-(difluoromethyl)-5-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]-1,3,4-oxadiazole
CID 155712024
4-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole
CID 62399723
1-benzyl-4-(3,5-dimethoxyphenyl)triazole
CID 70640912
1-benzyl-4-(3-ethynylphenyl)triazole
CID 132526695
2-(2,4-dichlorophenoxy)-5-[(4-phenyltriazol-1-yl)methyl]phenol
CID 71733292
trifluoro-[(4-phenyltriazol-1-yl)methyl]boranuide
CID 102386878
3-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol
CID 57390248

Frequently Asked Questions

What is the IUPAC name of [4-[(4-phenyltriazol-1-yl)methyl]phenyl]borinic acid?
The IUPAC name of [4-[(4-phenyltriazol-1-yl)methyl]phenyl]borinic acid (CID 143877814) is [4-[(4-phenyltriazol-1-yl)methyl]phenyl]borinic acid.
What is the SMILES notation for [4-[(4-phenyltriazol-1-yl)methyl]phenyl]borinic acid?
The canonical SMILES for [4-[(4-phenyltriazol-1-yl)methyl]phenyl]borinic acid is OBc1ccc(Cn2cc(-c3ccccc3)nn2)cc1.
What is the InChIKey of [4-[(4-phenyltriazol-1-yl)methyl]phenyl]borinic acid?
The InChIKey is XBRFJVHGKAASSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BN3O/c20-16-14-8-6-12(7-9-14)10-19-11-15(17-18-19)13-4-2-1-3-5-13/h1-9,11,16,20H,10H2.
What are the key properties of [4-[(4-phenyltriazol-1-yl)methyl]phenyl]borinic acid?
[4-[(4-phenyltriazol-1-yl)methyl]phenyl]borinic acid has a molecular weight of 263.11 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-phenyltriazol-1-yl)methyl]phenyl]borinic acid is sourced from PubChem (CID 143877814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).