2-[4-(isocyanomethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C15H18BN5O2 — CID 59243291

IUPAC2-[4-(isocyanomethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILES[C-]#[N+]Cc1cn(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)nn1
InChIInChI=1S/C15H18BN5O2/c1-14(2)15(3,4)23-16(22-14)11-6-7-13(18-8-11)21-10-12(9-17-5)19-20-21/h6-8,10H,9H2,1-4H3
InChIKeyLFGLBAGJZISSSD-UHFFFAOYSA-N
MW311.15 g/mol
LogP1.38
Rot. Bonds3

About 2-[4-(isocyanomethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-[4-(isocyanomethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 59243291) has the molecular formula C15H18BN5O2 and a molecular weight of 311.15 g/mol. Its IUPAC name is 2-[4-(isocyanomethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-[4-(isocyanomethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID59243291
Molecular FormulaC15H18BN5O2
Molecular Weight311.15 g/mol
Exact Mass311.16
IUPAC Name2-[4-(isocyanomethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILES[C-]#[N+]Cc1cn(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)nn1
InChIInChI=1S/C15H18BN5O2/c1-14(2)15(3,4)23-16(22-14)11-6-7-13(18-8-11)21-10-12(9-17-5)19-20-21/h6-8,10H,9H2,1-4H3
InChIKeyLFGLBAGJZISSSD-UHFFFAOYSA-N
XLogP1.38
TPSA66.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-pyrrol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 53398362
1-propan-2-yl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 91798600
2-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 171545633
1-[6-(isocyanomethyl)-2-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 140798292
2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755191
N,N-diethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 71304524
N-methyl-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 156894964
1-[(6-methoxy-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 140872403
2-(4,4-dimethylcyclopenten-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 140838308
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 142321910
3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]prop-2-en-1-ol
CID 169454216
4-(isocyanomethyl)-1-methyltriazole
CID 83478632

Frequently Asked Questions

What is the IUPAC name of 2-[4-(isocyanomethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-[4-(isocyanomethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 59243291) is 2-[4-(isocyanomethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-[4-(isocyanomethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-[4-(isocyanomethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is [C-]#[N+]Cc1cn(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)nn1.
What is the InChIKey of 2-[4-(isocyanomethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is LFGLBAGJZISSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BN5O2/c1-14(2)15(3,4)23-16(22-14)11-6-7-13(18-8-11)21-10-12(9-17-5)19-20-21/h6-8,10H,9H2,1-4H3.
What are the key properties of 2-[4-(isocyanomethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-[4-(isocyanomethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 311.15 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(isocyanomethyl)triazol-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 59243291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).