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

C20H18F2N4O2 — CID 58244205

IUPAC5-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
SMILESCn1c(-c2ccc3c(c2)CNC3=O)nnc1C(C)(C)Oc1ccc(F)cc1F
InChIInChI=1S/C20H18F2N4O2/c1-20(2,28-16-7-5-13(21)9-15(16)22)19-25-24-17(26(19)3)11-4-6-14-12(8-11)10-23-18(14)27/h4-9H,10H2,1-3H3,(H,23,27)
InChIKeyREUREZAGMRMUNY-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.32
Rot. Bonds4

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

5-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one (PubChem CID 58244205) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is 5-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
PubChem CID58244205
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name5-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
SMILESCn1c(-c2ccc3c(c2)CNC3=O)nnc1C(C)(C)Oc1ccc(F)cc1F
InChIInChI=1S/C20H18F2N4O2/c1-20(2,28-16-7-5-13(21)9-15(16)22)19-25-24-17(26(19)3)11-4-6-14-12(8-11)10-23-18(14)27/h4-9H,10H2,1-3H3,(H,23,27)
InChIKeyREUREZAGMRMUNY-UHFFFAOYSA-N
XLogP3.32
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one (CID 58244205) is 5-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one is Cn1c(-c2ccc3c(c2)CNC3=O)nnc1C(C)(C)Oc1ccc(F)cc1F.
What is the InChIKey of 5-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is REUREZAGMRMUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c1-20(2,28-16-7-5-13(21)9-15(16)22)19-25-24-17(26(19)3)11-4-6-14-12(8-11)10-23-18(14)27/h4-9H,10H2,1-3H3,(H,23,27).
What are the key properties of 5-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one?
5-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 384.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(2,4-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 58244205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).