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

C15H20BN3O3 — CID 174253438

IUPAC4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one
SMILESCn1cnn(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1=O
InChIInChI=1S/C15H20BN3O3/c1-14(2)15(3,4)22-16(21-14)11-6-8-12(9-7-11)19-13(20)18(5)10-17-19/h6-10H,1-5H3
InChIKeyFRGAJSFUGCLWOT-UHFFFAOYSA-N
MW301.16 g/mol
LogP0.87
Rot. Bonds2

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

4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one (PubChem CID 174253438) has the molecular formula C15H20BN3O3 and a molecular weight of 301.16 g/mol. Its IUPAC name is 4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one
PubChem CID174253438
Molecular FormulaC15H20BN3O3
Molecular Weight301.16 g/mol
Exact Mass301.16
IUPAC Name4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one
SMILESCn1cnn(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1=O
InChIInChI=1S/C15H20BN3O3/c1-14(2)15(3,4)22-16(21-14)11-6-8-12(9-7-11)19-13(20)18(5)10-17-19/h6-10H,1-5H3
InChIKeyFRGAJSFUGCLWOT-UHFFFAOYSA-N
XLogP0.87
TPSA58.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one
CID 145438865
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2-trimethylsilylethoxymethyl)tetrazol-5-one
CID 131734179
1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
CID 123741686
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one
CID 86710933
4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 153225436
2-methyl-5-(1-methylpiperidin-4-yl)oxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one
CID 178108868
2,4,5-trimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole
CID 168993577
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 4961250
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
2-methyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyridazin-3-one
CID 59232418
3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 166093297

Frequently Asked Questions

What is the IUPAC name of 4-methyl-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-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one (CID 174253438) is 4-methyl-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-methyl-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-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one is Cn1cnn(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1=O.
What is the InChIKey of 4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one?
The InChIKey is FRGAJSFUGCLWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BN3O3/c1-14(2)15(3,4)22-16(21-14)11-6-8-12(9-7-11)19-13(20)18(5)10-17-19/h6-10H,1-5H3.
What are the key properties of 4-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazol-3-one?
4-methyl-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 301.16 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-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 174253438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).