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

C14H19BN4O2 — CID 172993349

IUPAC3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-1-yl]pyridine
SMILESCc1cncc(-n2cc(B3OC(C)(C)C(C)(C)O3)nn2)c1
InChIInChI=1S/C14H19BN4O2/c1-10-6-11(8-16-7-10)19-9-12(17-18-19)15-20-13(2,3)14(4,5)21-15/h6-9H,1-5H3
InChIKeyZGGOPCQEHJIFIS-UHFFFAOYSA-N
MW286.14 g/mol
LogP1.27
Rot. Bonds2

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

3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-1-yl]pyridine (PubChem CID 172993349) has the molecular formula C14H19BN4O2 and a molecular weight of 286.14 g/mol. Its IUPAC name is 3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-1-yl]pyridine.

Molecular Properties

Compound Name3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-1-yl]pyridine
PubChem CID172993349
Molecular FormulaC14H19BN4O2
Molecular Weight286.14 g/mol
Exact Mass286.16
IUPAC Name3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-1-yl]pyridine
SMILESCc1cncc(-n2cc(B3OC(C)(C)C(C)(C)O3)nn2)c1
InChIInChI=1S/C14H19BN4O2/c1-10-6-11(8-16-7-10)19-9-12(17-18-19)15-20-13(2,3)14(4,5)21-15/h6-9H,1-5H3
InChIKeyZGGOPCQEHJIFIS-UHFFFAOYSA-N
XLogP1.27
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-1-yl]pyridine?
The IUPAC name of 3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-1-yl]pyridine (CID 172993349) is 3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-1-yl]pyridine.
What is the SMILES notation for 3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-1-yl]pyridine?
The canonical SMILES for 3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-1-yl]pyridine is Cc1cncc(-n2cc(B3OC(C)(C)C(C)(C)O3)nn2)c1.
What is the InChIKey of 3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-1-yl]pyridine?
The InChIKey is ZGGOPCQEHJIFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN4O2/c1-10-6-11(8-16-7-10)19-9-12(17-18-19)15-20-13(2,3)14(4,5)21-15/h6-9H,1-5H3.
What are the key properties of 3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-1-yl]pyridine?
3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-1-yl]pyridine has a molecular weight of 286.14 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-1-yl]pyridine is sourced from PubChem (CID 172993349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).