5-(3-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole

C17H16FN3O3 — CID 46237182

IUPAC5-(3-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
SMILESCOc1cc(-n2ncnc2-c2cccc(F)c2)cc(OC)c1OC
InChIInChI=1S/C17H16FN3O3/c1-22-14-8-13(9-15(23-2)16(14)24-3)21-17(19-10-20-21)11-5-4-6-12(18)7-11/h4-10H,1-3H3
InChIKeyUVFAULBDLYLDQM-UHFFFAOYSA-N
MW329.33 g/mol
LogP3.10
Rot. Bonds5

About 5-(3-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole

5-(3-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole (PubChem CID 46237182) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
PubChem CID46237182
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name5-(3-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
SMILESCOc1cc(-n2ncnc2-c2cccc(F)c2)cc(OC)c1OC
InChIInChI=1S/C17H16FN3O3/c1-22-14-8-13(9-15(23-2)16(14)24-3)21-17(19-10-20-21)11-5-4-6-12(18)7-11/h4-10H,1-3H3
InChIKeyUVFAULBDLYLDQM-UHFFFAOYSA-N
XLogP3.10
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The IUPAC name of 5-(3-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole (CID 46237182) is 5-(3-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 5-(3-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 5-(3-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole is COc1cc(-n2ncnc2-c2cccc(F)c2)cc(OC)c1OC.
What is the InChIKey of 5-(3-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The InChIKey is UVFAULBDLYLDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-22-14-8-13(9-15(23-2)16(14)24-3)21-17(19-10-20-21)11-5-4-6-12(18)7-11/h4-10H,1-3H3.
What are the key properties of 5-(3-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
5-(3-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole has a molecular weight of 329.33 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 46237182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).