1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid

C18H20BClFN3O4 — CID 171113950

IUPAC1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid
SMILESCC1(C)OB(C(F)=C(Cn2cc(C(=O)O)nn2)c2ccc(Cl)cc2)OC1(C)C
InChIInChI=1S/C18H20BClFN3O4/c1-17(2)18(3,4)28-19(27-17)15(21)13(11-5-7-12(20)8-6-11)9-24-10-14(16(25)26)22-23-24/h5-8,10H,9H2,1-4H3,(H,25,26)
InChIKeyORNILUVAADLYSY-UHFFFAOYSA-N
MW407.64 g/mol
LogP3.64
Rot. Bonds5

About 1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid

1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid (PubChem CID 171113950) has the molecular formula C18H20BClFN3O4 and a molecular weight of 407.64 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid
PubChem CID171113950
Molecular FormulaC18H20BClFN3O4
Molecular Weight407.64 g/mol
Exact Mass407.12
IUPAC Name1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid
SMILESCC1(C)OB(C(F)=C(Cn2cc(C(=O)O)nn2)c2ccc(Cl)cc2)OC1(C)C
InChIInChI=1S/C18H20BClFN3O4/c1-17(2)18(3,4)28-19(27-17)15(21)13(11-5-7-12(20)8-6-11)9-24-10-14(16(25)26)22-23-24/h5-8,10H,9H2,1-4H3,(H,25,26)
InChIKeyORNILUVAADLYSY-UHFFFAOYSA-N
XLogP3.64
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.64
LogP ≤ 53.64
H-Bond Donors ≤ 51
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 1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid (CID 171113950) is 1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid is CC1(C)OB(C(F)=C(Cn2cc(C(=O)O)nn2)c2ccc(Cl)cc2)OC1(C)C.
What is the InChIKey of 1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid?
The InChIKey is ORNILUVAADLYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BClFN3O4/c1-17(2)18(3,4)28-19(27-17)15(21)13(11-5-7-12(20)8-6-11)9-24-10-14(16(25)26)22-23-24/h5-8,10H,9H2,1-4H3,(H,25,26).
What are the key properties of 1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid?
1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid has a molecular weight of 407.64 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]triazole-4-carboxylic acid is sourced from PubChem (CID 171113950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).