1-[[2-(4-fluorophenyl)-1,3-dioxol-2-yl]methyl]-1,2,4-triazole

C12H10FN3O2 — CID 156783545

IUPAC1-[[2-(4-fluorophenyl)-1,3-dioxol-2-yl]methyl]-1,2,4-triazole
SMILESFc1ccc(C2(Cn3cncn3)OC=CO2)cc1
InChIInChI=1S/C12H10FN3O2/c13-11-3-1-10(2-4-11)12(17-5-6-18-12)7-16-9-14-8-15-16/h1-6,8-9H,7H2
InChIKeyZUOLVTOWCMGLIU-UHFFFAOYSA-N
MW247.23 g/mol
LogP1.79
Rot. Bonds3

About 1-[[2-(4-fluorophenyl)-1,3-dioxol-2-yl]methyl]-1,2,4-triazole

1-[[2-(4-fluorophenyl)-1,3-dioxol-2-yl]methyl]-1,2,4-triazole (PubChem CID 156783545) has the molecular formula C12H10FN3O2 and a molecular weight of 247.23 g/mol. Its IUPAC name is 1-[[2-(4-fluorophenyl)-1,3-dioxol-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2-(4-fluorophenyl)-1,3-dioxol-2-yl]methyl]-1,2,4-triazole
PubChem CID156783545
Molecular FormulaC12H10FN3O2
Molecular Weight247.23 g/mol
Exact Mass247.08
IUPAC Name1-[[2-(4-fluorophenyl)-1,3-dioxol-2-yl]methyl]-1,2,4-triazole
SMILESFc1ccc(C2(Cn3cncn3)OC=CO2)cc1
InChIInChI=1S/C12H10FN3O2/c13-11-3-1-10(2-4-11)12(17-5-6-18-12)7-16-9-14-8-15-16/h1-6,8-9H,7H2
InChIKeyZUOLVTOWCMGLIU-UHFFFAOYSA-N
XLogP1.79
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-fluorophenyl)-1,3-dioxol-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2-(4-fluorophenyl)-1,3-dioxol-2-yl]methyl]-1,2,4-triazole (CID 156783545) is 1-[[2-(4-fluorophenyl)-1,3-dioxol-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2-(4-fluorophenyl)-1,3-dioxol-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2-(4-fluorophenyl)-1,3-dioxol-2-yl]methyl]-1,2,4-triazole is Fc1ccc(C2(Cn3cncn3)OC=CO2)cc1.
What is the InChIKey of 1-[[2-(4-fluorophenyl)-1,3-dioxol-2-yl]methyl]-1,2,4-triazole?
The InChIKey is ZUOLVTOWCMGLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O2/c13-11-3-1-10(2-4-11)12(17-5-6-18-12)7-16-9-14-8-15-16/h1-6,8-9H,7H2.
What are the key properties of 1-[[2-(4-fluorophenyl)-1,3-dioxol-2-yl]methyl]-1,2,4-triazole?
1-[[2-(4-fluorophenyl)-1,3-dioxol-2-yl]methyl]-1,2,4-triazole has a molecular weight of 247.23 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-fluorophenyl)-1,3-dioxol-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 156783545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).