1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]triazole

C20H22BN3O2 — CID 123739071

IUPAC1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]triazole
SMILESCC1(C)OB(c2ccc(-c3ccc(-n4ccnn4)cc3)cc2)OC1(C)C
InChIInChI=1S/C20H22BN3O2/c1-19(2)20(3,4)26-21(25-19)17-9-5-15(6-10-17)16-7-11-18(12-8-16)24-14-13-22-23-24/h5-14H,1-4H3
InChIKeyYCTFIQCMFXGXRD-UHFFFAOYSA-N
MW347.23 g/mol
LogP3.23
Rot. Bonds3

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

1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]triazole (PubChem CID 123739071) has the molecular formula C20H22BN3O2 and a molecular weight of 347.23 g/mol. Its IUPAC name is 1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]triazole.

Molecular Properties

Compound Name1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]triazole
PubChem CID123739071
Molecular FormulaC20H22BN3O2
Molecular Weight347.23 g/mol
Exact Mass347.18
IUPAC Name1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]triazole
SMILESCC1(C)OB(c2ccc(-c3ccc(-n4ccnn4)cc3)cc2)OC1(C)C
InChIInChI=1S/C20H22BN3O2/c1-19(2)20(3,4)26-21(25-19)17-9-5-15(6-10-17)16-7-11-18(12-8-16)24-14-13-22-23-24/h5-14H,1-4H3
InChIKeyYCTFIQCMFXGXRD-UHFFFAOYSA-N
XLogP3.23
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
CID 176656505
4,4,5,5-tetramethyl-2-[4-(4-phosphorosophenyl)phenyl]-1,3,2-dioxaborolane
CID 175044062
1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
CID 123741686
4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 177481302
2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 151939850
5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrido[3,2-b]indole
CID 142725070
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
2-phenyl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 139034816
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 142321910
2,4,5-trimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazole
CID 168993577
5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazole
CID 151741063
1-(4-bromophenyl)triazole
CID 13106108

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]triazole?
The IUPAC name of 1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]triazole (CID 123739071) is 1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]triazole.
What is the SMILES notation for 1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]triazole?
The canonical SMILES for 1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]triazole is CC1(C)OB(c2ccc(-c3ccc(-n4ccnn4)cc3)cc2)OC1(C)C.
What is the InChIKey of 1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]triazole?
The InChIKey is YCTFIQCMFXGXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BN3O2/c1-19(2)20(3,4)26-21(25-19)17-9-5-15(6-10-17)16-7-11-18(12-8-16)24-14-13-22-23-24/h5-14H,1-4H3.
What are the key properties of 1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]triazole?
1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]triazole has a molecular weight of 347.23 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]triazole is sourced from PubChem (CID 123739071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).