3-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C13H18BN5O2 — CID 175811221

IUPAC3-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCn1nnc(-c2cncc(B3OC(C)(C)C(C)(C)O3)c2)n1
InChIInChI=1S/C13H18BN5O2/c1-12(2)13(3,4)21-14(20-12)10-6-9(7-15-8-10)11-16-18-19(5)17-11/h6-8H,1-5H3
InChIKeyDXJMLGVKNKDISF-UHFFFAOYSA-N
MW287.13 g/mol
LogP0.57
Rot. Bonds2

About 3-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

3-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 175811221) has the molecular formula C13H18BN5O2 and a molecular weight of 287.13 g/mol. Its IUPAC name is 3-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name3-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID175811221
Molecular FormulaC13H18BN5O2
Molecular Weight287.13 g/mol
Exact Mass287.16
IUPAC Name3-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCn1nnc(-c2cncc(B3OC(C)(C)C(C)(C)O3)c2)n1
InChIInChI=1S/C13H18BN5O2/c1-12(2)13(3,4)21-14(20-12)10-6-9(7-15-8-10)11-16-18-19(5)17-11/h6-8H,1-5H3
InChIKeyDXJMLGVKNKDISF-UHFFFAOYSA-N
XLogP0.57
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 3-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 175811221) is 3-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 3-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 3-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Cn1nnc(-c2cncc(B3OC(C)(C)C(C)(C)O3)c2)n1.
What is the InChIKey of 3-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is DXJMLGVKNKDISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BN5O2/c1-12(2)13(3,4)21-14(20-12)10-6-9(7-15-8-10)11-16-18-19(5)17-11/h6-8H,1-5H3.
What are the key properties of 3-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
3-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 287.13 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 175811221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).