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

C15H20BN3O2 — CID 170627567

IUPAC1-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole
SMILESCn1ncnc1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H20BN3O2/c1-14(2)15(3,4)21-16(20-14)12-8-6-7-11(9-12)13-17-10-18-19(13)5/h6-10H,1-5H3
InChIKeyXYMGUPLEFGQJAB-UHFFFAOYSA-N
MW285.16 g/mol
LogP1.78
Rot. Bonds2

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

1-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole (PubChem CID 170627567) has the molecular formula C15H20BN3O2 and a molecular weight of 285.16 g/mol. Its IUPAC name is 1-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole
PubChem CID170627567
Molecular FormulaC15H20BN3O2
Molecular Weight285.16 g/mol
Exact Mass285.16
IUPAC Name1-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole
SMILESCn1ncnc1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H20BN3O2/c1-14(2)15(3,4)21-16(20-14)12-8-6-7-11(9-12)13-17-10-18-19(13)5/h6-10H,1-5H3
InChIKeyXYMGUPLEFGQJAB-UHFFFAOYSA-N
XLogP1.78
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 51.78
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

1,5-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole
CID 153498752
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
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
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-[3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151259521
7-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imidazo[1,2-a]pyridine
CID 11493710
9-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 147176198
4,4,5,5-tetramethyl-2-(3-naphthalen-2-ylphenyl)-1,3,2-dioxaborolane
CID 164886110
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 67462514

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole?
The IUPAC name of 1-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole (CID 170627567) is 1-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole is Cn1ncnc1-c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 1-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole?
The InChIKey is XYMGUPLEFGQJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BN3O2/c1-14(2)15(3,4)21-16(20-14)12-8-6-7-11(9-12)13-17-10-18-19(13)5/h6-10H,1-5H3.
What are the key properties of 1-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole?
1-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole has a molecular weight of 285.16 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 170627567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).