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

C11H20BN3O2 — CID 172645242

IUPAC2-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
SMILESCCCn1ncc(B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C11H20BN3O2/c1-6-7-15-13-8-9(14-15)12-16-10(2,3)11(4,5)17-12/h8H,6-7H2,1-5H3
InChIKeyNVOKDTFSDLNOFV-UHFFFAOYSA-N
MW237.11 g/mol
LogP0.99
Rot. Bonds3

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

2-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole (PubChem CID 172645242) has the molecular formula C11H20BN3O2 and a molecular weight of 237.11 g/mol. Its IUPAC name is 2-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole.

Molecular Properties

Compound Name2-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
PubChem CID172645242
Molecular FormulaC11H20BN3O2
Molecular Weight237.11 g/mol
Exact Mass237.16
IUPAC Name2-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
SMILESCCCn1ncc(B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C11H20BN3O2/c1-6-7-15-13-8-9(14-15)12-16-10(2,3)11(4,5)17-12/h8H,6-7H2,1-5H3
InChIKeyNVOKDTFSDLNOFV-UHFFFAOYSA-N
XLogP0.99
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.11
LogP ≤ 50.99
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-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The IUPAC name of 2-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole (CID 172645242) is 2-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole.
What is the SMILES notation for 2-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The canonical SMILES for 2-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole is CCCn1ncc(B2OC(C)(C)C(C)(C)O2)n1.
What is the InChIKey of 2-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The InChIKey is NVOKDTFSDLNOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BN3O2/c1-6-7-15-13-8-9(14-15)12-16-10(2,3)11(4,5)17-12/h8H,6-7H2,1-5H3.
What are the key properties of 2-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
2-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole has a molecular weight of 237.11 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole is sourced from PubChem (CID 172645242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).