6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one

C21H19F3N4O2 — CID 58243484

IUPAC6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
SMILESCCn1c(-c2ccc3c(c2)C(=O)NC3)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C21H19F3N4O2/c1-4-28-18(11-5-6-12-10-25-19(29)14(12)7-11)26-27-20(28)21(2,3)30-17-15(23)8-13(22)9-16(17)24/h5-9H,4,10H2,1-3H3,(H,25,29)
InChIKeyAOCLEBPXQDALKV-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.94
Rot. Bonds5

About 6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one

6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one (PubChem CID 58243484) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
PubChem CID58243484
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
SMILESCCn1c(-c2ccc3c(c2)C(=O)NC3)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C21H19F3N4O2/c1-4-28-18(11-5-6-12-10-25-19(29)14(12)7-11)26-27-20(28)21(2,3)30-17-15(23)8-13(22)9-16(17)24/h5-9H,4,10H2,1-3H3,(H,25,29)
InChIKeyAOCLEBPXQDALKV-UHFFFAOYSA-N
XLogP3.94
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one (CID 58243484) is 6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one is CCn1c(-c2ccc3c(c2)C(=O)NC3)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is AOCLEBPXQDALKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-4-28-18(11-5-6-12-10-25-19(29)14(12)7-11)26-27-20(28)21(2,3)30-17-15(23)8-13(22)9-16(17)24/h5-9H,4,10H2,1-3H3,(H,25,29).
What are the key properties of 6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one?
6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 416.40 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 58243484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).