5-[(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)methyl]-2H-tetrazole

C13H17BN4O2 — CID 175535385

IUPAC5-[(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)methyl]-2H-tetrazole
SMILESCC1(C)OB(c2ccccc2)OC1(C)Cc1nn[nH]n1
InChIInChI=1S/C13H17BN4O2/c1-12(2)13(3,9-11-15-17-18-16-11)20-14(19-12)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,16,17,18)
InChIKeyWWESTFWRXAJCEE-UHFFFAOYSA-N
MW272.12 g/mol
LogP0.72
Rot. Bonds3

About 5-[(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)methyl]-2H-tetrazole

5-[(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)methyl]-2H-tetrazole (PubChem CID 175535385) has the molecular formula C13H17BN4O2 and a molecular weight of 272.12 g/mol. Its IUPAC name is 5-[(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)methyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)methyl]-2H-tetrazole
PubChem CID175535385
Molecular FormulaC13H17BN4O2
Molecular Weight272.12 g/mol
Exact Mass272.14
IUPAC Name5-[(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)methyl]-2H-tetrazole
SMILESCC1(C)OB(c2ccccc2)OC1(C)Cc1nn[nH]n1
InChIInChI=1S/C13H17BN4O2/c1-12(2)13(3,9-11-15-17-18-16-11)20-14(19-12)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,16,17,18)
InChIKeyWWESTFWRXAJCEE-UHFFFAOYSA-N
XLogP0.72
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.12
LogP ≤ 50.72
H-Bond Donors ≤ 51
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 5-[(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)methyl]-2H-tetrazole?
The IUPAC name of 5-[(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)methyl]-2H-tetrazole (CID 175535385) is 5-[(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)methyl]-2H-tetrazole.
What is the SMILES notation for 5-[(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)methyl]-2H-tetrazole?
The canonical SMILES for 5-[(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)methyl]-2H-tetrazole is CC1(C)OB(c2ccccc2)OC1(C)Cc1nn[nH]n1.
What is the InChIKey of 5-[(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)methyl]-2H-tetrazole?
The InChIKey is WWESTFWRXAJCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN4O2/c1-12(2)13(3,9-11-15-17-18-16-11)20-14(19-12)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,16,17,18).
What are the key properties of 5-[(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)methyl]-2H-tetrazole?
5-[(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)methyl]-2H-tetrazole has a molecular weight of 272.12 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)methyl]-2H-tetrazole is sourced from PubChem (CID 175535385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).