2-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole

C13H22BN3O3 — CID 172644855

IUPAC2-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
SMILESCC1(C)OB(c2cnn(C3CCOCC3)n2)OC1(C)C
InChIInChI=1S/C13H22BN3O3/c1-12(2)13(3,4)20-14(19-12)11-9-15-17(16-11)10-5-7-18-8-6-10/h9-10H,5-8H2,1-4H3
InChIKeyNQDRYOOIMNLDPT-UHFFFAOYSA-N
MW279.15 g/mol
LogP0.93
Rot. Bonds2

About 2-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole

2-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole (PubChem CID 172644855) has the molecular formula C13H22BN3O3 and a molecular weight of 279.15 g/mol. Its IUPAC name is 2-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole.

Molecular Properties

Compound Name2-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
PubChem CID172644855
Molecular FormulaC13H22BN3O3
Molecular Weight279.15 g/mol
Exact Mass279.18
IUPAC Name2-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
SMILESCC1(C)OB(c2cnn(C3CCOCC3)n2)OC1(C)C
InChIInChI=1S/C13H22BN3O3/c1-12(2)13(3,4)20-14(19-12)11-9-15-17(16-11)10-5-7-18-8-6-10/h9-10H,5-8H2,1-4H3
InChIKeyNQDRYOOIMNLDPT-UHFFFAOYSA-N
XLogP0.93
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.15
LogP ≤ 50.93
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

2-(oxiran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
CID 175525444
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-2-yl]piperidine-1-carboxylate
CID 102306514
1-(oxan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 66520913
2-butan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
CID 172644498
1-methyl-N-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-amine
CID 170589931
5-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 154158234
4,4,5,5-tetramethyl-2-[4-(oxan-4-yl)phenyl]-1,3,2-dioxaborolane
CID 67249753
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]triazole
CID 172644847
N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine
CID 71113317
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 162760412
1-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(oxan-4-yl)piperazine
CID 175297799
trimethyl-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-2-yl]methoxy]ethyl]silane
CID 156678796

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The IUPAC name of 2-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole (CID 172644855) is 2-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole.
What is the SMILES notation for 2-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The canonical SMILES for 2-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole is CC1(C)OB(c2cnn(C3CCOCC3)n2)OC1(C)C.
What is the InChIKey of 2-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The InChIKey is NQDRYOOIMNLDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BN3O3/c1-12(2)13(3,4)20-14(19-12)11-9-15-17(16-11)10-5-7-18-8-6-10/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
2-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole has a molecular weight of 279.15 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole is sourced from PubChem (CID 172644855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).