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

C10H16BN3O3 — CID 175525444

IUPAC2-(oxiran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
SMILESCC1(C)OB(c2cnn(C3CO3)n2)OC1(C)C
InChIInChI=1S/C10H16BN3O3/c1-9(2)10(3,4)17-11(16-9)7-5-12-14(13-7)8-6-15-8/h5,8H,6H2,1-4H3
InChIKeyIGJNVISFGJUKPY-UHFFFAOYSA-N
MW237.07 g/mol
LogP0.11
Rot. Bonds2

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

2-(oxiran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole (PubChem CID 175525444) has the molecular formula C10H16BN3O3 and a molecular weight of 237.07 g/mol. Its IUPAC name is 2-(oxiran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole.

Molecular Properties

Compound Name2-(oxiran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
PubChem CID175525444
Molecular FormulaC10H16BN3O3
Molecular Weight237.07 g/mol
Exact Mass237.13
IUPAC Name2-(oxiran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
SMILESCC1(C)OB(c2cnn(C3CO3)n2)OC1(C)C
InChIInChI=1S/C10H16BN3O3/c1-9(2)10(3,4)17-11(16-9)7-5-12-14(13-7)8-6-15-8/h5,8H,6H2,1-4H3
InChIKeyIGJNVISFGJUKPY-UHFFFAOYSA-N
XLogP0.11
TPSA61.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.07
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The IUPAC name of 2-(oxiran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole (CID 175525444) is 2-(oxiran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole.
What is the SMILES notation for 2-(oxiran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The canonical SMILES for 2-(oxiran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole is CC1(C)OB(c2cnn(C3CO3)n2)OC1(C)C.
What is the InChIKey of 2-(oxiran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The InChIKey is IGJNVISFGJUKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BN3O3/c1-9(2)10(3,4)17-11(16-9)7-5-12-14(13-7)8-6-15-8/h5,8H,6H2,1-4H3.
What are the key properties of 2-(oxiran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
2-(oxiran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole has a molecular weight of 237.07 g/mol, XLogP of 0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole is sourced from PubChem (CID 175525444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).