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

C19H27BFN3O2 — CID 113250318

IUPAC3,5-diethyl-1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-triazole
SMILESCCc1nc(CC)n(Cc2cc(F)cc(B3OC(C)(C)C(C)(C)O3)c2)n1
InChIInChI=1S/C19H27BFN3O2/c1-7-16-22-17(8-2)24(23-16)12-13-9-14(11-15(21)10-13)20-25-18(3,4)19(5,6)26-20/h9-11H,7-8,12H2,1-6H3
InChIKeyFWLQAYAEJNMQBW-UHFFFAOYSA-N
MW359.25 g/mol
LogP2.89
Rot. Bonds5

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

3,5-diethyl-1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-triazole (PubChem CID 113250318) has the molecular formula C19H27BFN3O2 and a molecular weight of 359.25 g/mol. Its IUPAC name is 3,5-diethyl-1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,5-diethyl-1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-triazole
PubChem CID113250318
Molecular FormulaC19H27BFN3O2
Molecular Weight359.25 g/mol
Exact Mass359.22
IUPAC Name3,5-diethyl-1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-triazole
SMILESCCc1nc(CC)n(Cc2cc(F)cc(B3OC(C)(C)C(C)(C)O3)c2)n1
InChIInChI=1S/C19H27BFN3O2/c1-7-16-22-17(8-2)24(23-16)12-13-9-14(11-15(21)10-13)20-25-18(3,4)19(5,6)26-20/h9-11H,7-8,12H2,1-6H3
InChIKeyFWLQAYAEJNMQBW-UHFFFAOYSA-N
XLogP2.89
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3,5-diethyl-1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-triazole?
The IUPAC name of 3,5-diethyl-1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-triazole (CID 113250318) is 3,5-diethyl-1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-triazole.
What is the SMILES notation for 3,5-diethyl-1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-triazole?
The canonical SMILES for 3,5-diethyl-1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-triazole is CCc1nc(CC)n(Cc2cc(F)cc(B3OC(C)(C)C(C)(C)O3)c2)n1.
What is the InChIKey of 3,5-diethyl-1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-triazole?
The InChIKey is FWLQAYAEJNMQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BFN3O2/c1-7-16-22-17(8-2)24(23-16)12-13-9-14(11-15(21)10-13)20-25-18(3,4)19(5,6)26-20/h9-11H,7-8,12H2,1-6H3.
What are the key properties of 3,5-diethyl-1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-triazole?
3,5-diethyl-1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-triazole has a molecular weight of 359.25 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-1-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-triazole is sourced from PubChem (CID 113250318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).