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

C11H20BN3O2 — CID 172644603

IUPAC1-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
SMILESCCn1nnc(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C11H20BN3O2/c1-7-15-8(2)9(13-14-15)12-16-10(3,4)11(5,6)17-12/h7H2,1-6H3
InChIKeyXVHCLCIKTZEFFM-UHFFFAOYSA-N
MW237.11 g/mol
LogP0.91
Rot. Bonds2

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

1-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole (PubChem CID 172644603) has the molecular formula C11H20BN3O2 and a molecular weight of 237.11 g/mol. Its IUPAC name is 1-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole.

Molecular Properties

Compound Name1-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
PubChem CID172644603
Molecular FormulaC11H20BN3O2
Molecular Weight237.11 g/mol
Exact Mass237.16
IUPAC Name1-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
SMILESCCn1nnc(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C11H20BN3O2/c1-7-15-8(2)9(13-14-15)12-16-10(3,4)11(5,6)17-12/h7H2,1-6H3
InChIKeyXVHCLCIKTZEFFM-UHFFFAOYSA-N
XLogP0.91
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.11
LogP ≤ 50.91
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 1-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The IUPAC name of 1-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole (CID 172644603) is 1-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole.
What is the SMILES notation for 1-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The canonical SMILES for 1-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole is CCn1nnc(B2OC(C)(C)C(C)(C)O2)c1C.
What is the InChIKey of 1-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The InChIKey is XVHCLCIKTZEFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BN3O2/c1-7-15-8(2)9(13-14-15)12-16-10(3,4)11(5,6)17-12/h7H2,1-6H3.
What are the key properties of 1-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
1-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole has a molecular weight of 237.11 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole is sourced from PubChem (CID 172644603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).