ethane;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C18H31BN4O2 — CID 144847151

IUPACethane;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC.CC.Cn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)nn1
InChIInChI=1S/C14H19BN4O2.2C2H6/c1-13(2)14(3,4)21-15(20-13)10-6-7-11(16-8-10)12-9-19(5)18-17-12;2*1-2/h6-9H,1-5H3;2*1-2H3
InChIKeyVWBJEYTZKZRQEN-UHFFFAOYSA-N
MW346.28 g/mol
LogP3.23
Rot. Bonds2

About ethane;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

ethane;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 144847151) has the molecular formula C18H31BN4O2 and a molecular weight of 346.28 g/mol. Its IUPAC name is ethane;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Nameethane;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID144847151
Molecular FormulaC18H31BN4O2
Molecular Weight346.28 g/mol
Exact Mass346.25
IUPAC Nameethane;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC.CC.Cn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)nn1
InChIInChI=1S/C14H19BN4O2.2C2H6/c1-13(2)14(3,4)21-15(20-13)10-6-7-11(16-8-10)12-9-19(5)18-17-12;2*1-2/h6-9H,1-5H3;2*1-2H3
InChIKeyVWBJEYTZKZRQEN-UHFFFAOYSA-N
XLogP3.23
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 53.23
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

[3-[(4-Pyridin-3-yltriazol-1-yl)methyl]phenyl]boronic acid
CID 145963238
2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 16414272
2-((E)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl)pyridine
CID 72208460
[4-[(4-Pyridin-2-yltriazol-1-yl)methyl]phenyl]boronic acid
CID 145960871
[3-[(4-Pyridin-2-yltriazol-1-yl)methyl]phenyl]boronic acid
CID 145961582
Ethenyl-oxido-[8-(4-pyridin-3-yltriazol-1-yl)octylimino]azanium
CID 149646431
2-Methylpyridine-3-boronic acid, pinacol ester
CID 16414271
1-(4-Pyridinomethyl)pyrazole-4-boronic acid pinacol ester
CID 17749926
1-(Pyridin-2-ylmethyl)-1H-pyrazole-4-boronic acid, pinacol ester
CID 17999186
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
CID 44118298
(2-Ethylpyridin-4-yl)boronic acid pinacol ester
CID 45786043
2-Ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 45786490

Frequently Asked Questions

What is the IUPAC name of ethane;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of ethane;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 144847151) is ethane;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for ethane;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for ethane;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC.CC.Cn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)nn1.
What is the InChIKey of ethane;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is VWBJEYTZKZRQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN4O2.2C2H6/c1-13(2)14(3,4)21-15(20-13)10-6-7-11(16-8-10)12-9-19(5)18-17-12;2*1-2/h6-9H,1-5H3;2*1-2H3.
What are the key properties of ethane;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
ethane;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 346.28 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(1-methyltriazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 144847151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).