4-benzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one

C21H24BN3O3 — CID 145438865

IUPAC4-benzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one
SMILESCC1(C)OB(c2ccc(-n3ncn(Cc4ccccc4)c3=O)cc2)OC1(C)C
InChIInChI=1S/C21H24BN3O3/c1-20(2)21(3,4)28-22(27-20)17-10-12-18(13-11-17)25-19(26)24(15-23-25)14-16-8-6-5-7-9-16/h5-13,15H,14H2,1-4H3
InChIKeyNZUYSJBHDNGTRG-UHFFFAOYSA-N
MW377.25 g/mol
LogP2.38
Rot. Bonds4

About 4-benzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one

4-benzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one (PubChem CID 145438865) has the molecular formula C21H24BN3O3 and a molecular weight of 377.25 g/mol. Its IUPAC name is 4-benzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-benzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one
PubChem CID145438865
Molecular FormulaC21H24BN3O3
Molecular Weight377.25 g/mol
Exact Mass377.19
IUPAC Name4-benzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one
SMILESCC1(C)OB(c2ccc(-n3ncn(Cc4ccccc4)c3=O)cc2)OC1(C)C
InChIInChI=1S/C21H24BN3O3/c1-20(2)21(3,4)28-22(27-20)17-10-12-18(13-11-17)25-19(26)24(15-23-25)14-16-8-6-5-7-9-16/h5-13,15H,14H2,1-4H3
InChIKeyNZUYSJBHDNGTRG-UHFFFAOYSA-N
XLogP2.38
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-benzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-benzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one (CID 145438865) is 4-benzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-benzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-benzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one is CC1(C)OB(c2ccc(-n3ncn(Cc4ccccc4)c3=O)cc2)OC1(C)C.
What is the InChIKey of 4-benzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is NZUYSJBHDNGTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BN3O3/c1-20(2)21(3,4)28-22(27-20)17-10-12-18(13-11-17)25-19(26)24(15-23-25)14-16-8-6-5-7-9-16/h5-13,15H,14H2,1-4H3.
What are the key properties of 4-benzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one?
4-benzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one has a molecular weight of 377.25 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 145438865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).