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

C20H17F3N4O2 — CID 58243661

IUPAC5-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
SMILESCn1c(-c2ccc3c(c2)CNC3=O)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C20H17F3N4O2/c1-20(2,29-16-14(22)7-12(21)8-15(16)23)19-26-25-17(27(19)3)10-4-5-13-11(6-10)9-24-18(13)28/h4-8H,9H2,1-3H3,(H,24,28)
InChIKeyAEWDBCKFVQUPTI-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.46
Rot. Bonds4

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

5-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one (PubChem CID 58243661) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 5-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
PubChem CID58243661
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name5-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
SMILESCn1c(-c2ccc3c(c2)CNC3=O)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C20H17F3N4O2/c1-20(2,29-16-14(22)7-12(21)8-15(16)23)19-26-25-17(27(19)3)10-4-5-13-11(6-10)9-24-18(13)28/h4-8H,9H2,1-3H3,(H,24,28)
InChIKeyAEWDBCKFVQUPTI-UHFFFAOYSA-N
XLogP3.46
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one (CID 58243661) is 5-[4-methyl-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 5-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one is Cn1c(-c2ccc3c(c2)CNC3=O)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 5-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is AEWDBCKFVQUPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-20(2,29-16-14(22)7-12(21)8-15(16)23)19-26-25-17(27(19)3)10-4-5-13-11(6-10)9-24-18(13)28/h4-8H,9H2,1-3H3,(H,24,28).
What are the key properties of 5-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one?
5-[4-methyl-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 402.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methyl-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 58243661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).