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

C19H17F4N3O2 — CID 58243542

IUPAC3-(3-fluoro-4-methoxyphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(C(C)(C)Oc3c(F)cc(F)cc3F)n2C)cc1F
InChIInChI=1S/C19H17F4N3O2/c1-19(2,28-16-13(22)8-11(20)9-14(16)23)18-25-24-17(26(18)3)10-5-6-15(27-4)12(21)7-10/h5-9H,1-4H3
InChIKeyPIMNJSPLSGNCNH-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.36
Rot. Bonds5

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

3-(3-fluoro-4-methoxyphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (PubChem CID 58243542) has the molecular formula C19H17F4N3O2 and a molecular weight of 395.36 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
PubChem CID58243542
Molecular FormulaC19H17F4N3O2
Molecular Weight395.36 g/mol
Exact Mass395.13
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(C(C)(C)Oc3c(F)cc(F)cc3F)n2C)cc1F
InChIInChI=1S/C19H17F4N3O2/c1-19(2,28-16-13(22)8-11(20)9-14(16)23)18-25-24-17(26(18)3)10-5-6-15(27-4)12(21)7-10/h5-9H,1-4H3
InChIKeyPIMNJSPLSGNCNH-UHFFFAOYSA-N
XLogP4.36
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (CID 58243542) is 3-(3-fluoro-4-methoxyphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is COc1ccc(-c2nnc(C(C)(C)Oc3c(F)cc(F)cc3F)n2C)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The InChIKey is PIMNJSPLSGNCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O2/c1-19(2,28-16-13(22)8-11(20)9-14(16)23)18-25-24-17(26(18)3)10-5-6-15(27-4)12(21)7-10/h5-9H,1-4H3.
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
3-(3-fluoro-4-methoxyphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole has a molecular weight of 395.36 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 58243542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).