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

C14H19BN4O2 — CID 139207846

IUPAC1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]tetrazole
SMILESCC1(C)OB(c2cccc(Cn3cnnn3)c2)OC1(C)C
InChIInChI=1S/C14H19BN4O2/c1-13(2)14(3,4)21-15(20-13)12-7-5-6-11(8-12)9-19-10-16-17-18-19/h5-8,10H,9H2,1-4H3
InChIKeyRYRSQMFBOFMVGJ-UHFFFAOYSA-N
MW286.14 g/mol
LogP1.02
Rot. Bonds3

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

1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]tetrazole (PubChem CID 139207846) has the molecular formula C14H19BN4O2 and a molecular weight of 286.14 g/mol. Its IUPAC name is 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]tetrazole.

Molecular Properties

Compound Name1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]tetrazole
PubChem CID139207846
Molecular FormulaC14H19BN4O2
Molecular Weight286.14 g/mol
Exact Mass286.16
IUPAC Name1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]tetrazole
SMILESCC1(C)OB(c2cccc(Cn3cnnn3)c2)OC1(C)C
InChIInChI=1S/C14H19BN4O2/c1-13(2)14(3,4)21-15(20-13)12-7-5-6-11(8-12)9-19-10-16-17-18-19/h5-8,10H,9H2,1-4H3
InChIKeyRYRSQMFBOFMVGJ-UHFFFAOYSA-N
XLogP1.02
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]tetrazole
CID 163228764
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 18525872
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole
CID 71755791
3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,3-benzotriazin-4-one
CID 113249592
1-ethyl-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidine-2,4-dione
CID 113249610
3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenol
CID 131631745
N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
CID 138040146
N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]formamide
CID 144769662
2-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 58529932
3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidine-2,4-dione
CID 59299011
2-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole
CID 113249412
4-hydroxy-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1H-imidazol-2-one
CID 90831655

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]tetrazole?
The IUPAC name of 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]tetrazole (CID 139207846) is 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]tetrazole.
What is the SMILES notation for 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]tetrazole?
The canonical SMILES for 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]tetrazole is CC1(C)OB(c2cccc(Cn3cnnn3)c2)OC1(C)C.
What is the InChIKey of 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]tetrazole?
The InChIKey is RYRSQMFBOFMVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN4O2/c1-13(2)14(3,4)21-15(20-13)12-7-5-6-11(8-12)9-19-10-16-17-18-19/h5-8,10H,9H2,1-4H3.
What are the key properties of 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]tetrazole?
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]tetrazole has a molecular weight of 286.14 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]tetrazole is sourced from PubChem (CID 139207846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).