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

C12H22BN3O2 — CID 172644498

IUPAC2-butan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
SMILESCCC(C)n1ncc(B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C12H22BN3O2/c1-7-9(2)16-14-8-10(15-16)13-17-11(3,4)12(5,6)18-13/h8-9H,7H2,1-6H3
InChIKeyFNROKTUAAJTEFT-UHFFFAOYSA-N
MW251.14 g/mol
LogP1.55
Rot. Bonds3

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

2-butan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole (PubChem CID 172644498) has the molecular formula C12H22BN3O2 and a molecular weight of 251.14 g/mol. Its IUPAC name is 2-butan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole.

Molecular Properties

Compound Name2-butan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
PubChem CID172644498
Molecular FormulaC12H22BN3O2
Molecular Weight251.14 g/mol
Exact Mass251.18
IUPAC Name2-butan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
SMILESCCC(C)n1ncc(B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C12H22BN3O2/c1-7-9(2)16-14-8-10(15-16)13-17-11(3,4)12(5,6)18-13/h8-9H,7H2,1-6H3
InChIKeyFNROKTUAAJTEFT-UHFFFAOYSA-N
XLogP1.55
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.14
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The IUPAC name of 2-butan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole (CID 172644498) is 2-butan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole.
What is the SMILES notation for 2-butan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The canonical SMILES for 2-butan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole is CCC(C)n1ncc(B2OC(C)(C)C(C)(C)O2)n1.
What is the InChIKey of 2-butan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The InChIKey is FNROKTUAAJTEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BN3O2/c1-7-9(2)16-14-8-10(15-16)13-17-11(3,4)12(5,6)18-13/h8-9H,7H2,1-6H3.
What are the key properties of 2-butan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
2-butan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole has a molecular weight of 251.14 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole is sourced from PubChem (CID 172644498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).