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

C16H21BFN3O4 — CID 167449895

IUPAC1-[2-fluoro-5-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole
SMILESCOCOc1cc(-n2ccnn2)c(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21BFN3O4/c1-15(2)16(3,4)25-17(24-15)11-8-12(18)13(21-7-6-19-20-21)9-14(11)23-10-22-5/h6-9H,10H2,1-5H3
InChIKeySVQJRZAIXSBBBX-UHFFFAOYSA-N
MW349.17 g/mol
LogP1.69
Rot. Bonds5

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

1-[2-fluoro-5-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole (PubChem CID 167449895) has the molecular formula C16H21BFN3O4 and a molecular weight of 349.17 g/mol. Its IUPAC name is 1-[2-fluoro-5-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole.

Molecular Properties

Compound Name1-[2-fluoro-5-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole
PubChem CID167449895
Molecular FormulaC16H21BFN3O4
Molecular Weight349.17 g/mol
Exact Mass349.16
IUPAC Name1-[2-fluoro-5-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole
SMILESCOCOc1cc(-n2ccnn2)c(F)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21BFN3O4/c1-15(2)16(3,4)25-17(24-15)11-8-12(18)13(21-7-6-19-20-21)9-14(11)23-10-22-5/h6-9H,10H2,1-5H3
InChIKeySVQJRZAIXSBBBX-UHFFFAOYSA-N
XLogP1.69
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 13626179
CID 13626179
CID 99842322
CID 99842322
CID 141734717
CID 141734717
CID 167449898
CID 167449898
CID 71763519
CID 71763519
CID 80216541
CID 80216541
CID 113461334
CID 113461334
CID 113640963
CID 113640963
CID 114841032
CID 114841032
CID 166393570
CID 166393570
CID 171110734
CID 171110734
CID 171110735
CID 171110735

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole?
The IUPAC name of 1-[2-fluoro-5-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole (CID 167449895) is 1-[2-fluoro-5-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole.
What is the SMILES notation for 1-[2-fluoro-5-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole?
The canonical SMILES for 1-[2-fluoro-5-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole is COCOc1cc(-n2ccnn2)c(F)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-[2-fluoro-5-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole?
The InChIKey is SVQJRZAIXSBBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BFN3O4/c1-15(2)16(3,4)25-17(24-15)11-8-12(18)13(21-7-6-19-20-21)9-14(11)23-10-22-5/h6-9H,10H2,1-5H3.
What are the key properties of 1-[2-fluoro-5-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole?
1-[2-fluoro-5-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole has a molecular weight of 349.17 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(methoxymethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]triazole is sourced from PubChem (CID 167449895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).