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

C16H22BN3O2 — CID 153498752

IUPAC1,5-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole
SMILESCc1nc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)nn1C
InChIInChI=1S/C16H22BN3O2/c1-11-18-14(19-20(11)6)12-8-7-9-13(10-12)17-21-15(2,3)16(4,5)22-17/h7-10H,1-6H3
InChIKeyOMNRKHYCBFDLGI-UHFFFAOYSA-N
MW299.18 g/mol
LogP2.09
Rot. Bonds2

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

1,5-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole (PubChem CID 153498752) has the molecular formula C16H22BN3O2 and a molecular weight of 299.18 g/mol. Its IUPAC name is 1,5-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1,5-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole
PubChem CID153498752
Molecular FormulaC16H22BN3O2
Molecular Weight299.18 g/mol
Exact Mass299.18
IUPAC Name1,5-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole
SMILESCc1nc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)nn1C
InChIInChI=1S/C16H22BN3O2/c1-11-18-14(19-20(11)6)12-8-7-9-13(10-12)17-21-15(2,3)16(4,5)22-17/h7-10H,1-6H3
InChIKeyOMNRKHYCBFDLGI-UHFFFAOYSA-N
XLogP2.09
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 52.09
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

2-methyl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 176842902
2-phenyl-4-(3-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 140815451
2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 67462514
5-methyl-2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 171442523
2-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]-1,3,5-triazine
CID 164779820
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 57416227
2,4-diphenyl-6-[3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 140745947
4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
CID 164886110
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 155691422
4-methyl-3-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-1,2,4-triazole
CID 166556730

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole?
The IUPAC name of 1,5-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole (CID 153498752) is 1,5-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1,5-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole?
The canonical SMILES for 1,5-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole is Cc1nc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)nn1C.
What is the InChIKey of 1,5-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole?
The InChIKey is OMNRKHYCBFDLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BN3O2/c1-11-18-14(19-20(11)6)12-8-7-9-13(10-12)17-21-15(2,3)16(4,5)22-17/h7-10H,1-6H3.
What are the key properties of 1,5-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole?
1,5-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole has a molecular weight of 299.18 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 153498752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).