3-(4-fluoronaphthalen-1-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

C22H17F4N3O — CID 58243546

IUPAC3-(4-fluoronaphthalen-1-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1c(-c2ccc(F)c3ccccc23)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C22H17F4N3O/c1-22(2,30-19-17(25)10-12(23)11-18(19)26)21-28-27-20(29(21)3)15-8-9-16(24)14-7-5-4-6-13(14)15/h4-11H,1-3H3
InChIKeyAZVQQCQYSZJUDK-UHFFFAOYSA-N
MW415.39 g/mol
LogP5.51
Rot. Bonds4

About 3-(4-fluoronaphthalen-1-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

3-(4-fluoronaphthalen-1-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (PubChem CID 58243546) has the molecular formula C22H17F4N3O and a molecular weight of 415.39 g/mol. Its IUPAC name is 3-(4-fluoronaphthalen-1-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-fluoronaphthalen-1-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
PubChem CID58243546
Molecular FormulaC22H17F4N3O
Molecular Weight415.39 g/mol
Exact Mass415.13
IUPAC Name3-(4-fluoronaphthalen-1-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1c(-c2ccc(F)c3ccccc23)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C22H17F4N3O/c1-22(2,30-19-17(25)10-12(23)11-18(19)26)21-28-27-20(29(21)3)15-8-9-16(24)14-7-5-4-6-13(14)15/h4-11H,1-3H3
InChIKeyAZVQQCQYSZJUDK-UHFFFAOYSA-N
XLogP5.51
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.39
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoronaphthalen-1-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The IUPAC name of 3-(4-fluoronaphthalen-1-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (CID 58243546) is 3-(4-fluoronaphthalen-1-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 3-(4-fluoronaphthalen-1-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The canonical SMILES for 3-(4-fluoronaphthalen-1-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is Cn1c(-c2ccc(F)c3ccccc23)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 3-(4-fluoronaphthalen-1-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The InChIKey is AZVQQCQYSZJUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N3O/c1-22(2,30-19-17(25)10-12(23)11-18(19)26)21-28-27-20(29(21)3)15-8-9-16(24)14-7-5-4-6-13(14)15/h4-11H,1-3H3.
What are the key properties of 3-(4-fluoronaphthalen-1-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
3-(4-fluoronaphthalen-1-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole has a molecular weight of 415.39 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoronaphthalen-1-yl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 58243546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).