2-[3-[1-ethoxy-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-methyl-3H-isoindol-1-one

C22H24N4O2 — CID 167642972

IUPAC2-[3-[1-ethoxy-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-methyl-3H-isoindol-1-one
SMILESCCOC(Cc1nncn1C)c1cccc(N2Cc3c(C)cccc3C2=O)c1
InChIInChI=1S/C22H24N4O2/c1-4-28-20(12-21-24-23-14-25(21)3)16-8-6-9-17(11-16)26-13-19-15(2)7-5-10-18(19)22(26)27/h5-11,14,20H,4,12-13H2,1-3H3
InChIKeyPKXHUYONHVHTCO-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.60
Rot. Bonds6

About 2-[3-[1-ethoxy-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-methyl-3H-isoindol-1-one

2-[3-[1-ethoxy-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-methyl-3H-isoindol-1-one (PubChem CID 167642972) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[3-[1-ethoxy-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[1-ethoxy-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-methyl-3H-isoindol-1-one
PubChem CID167642972
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name2-[3-[1-ethoxy-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-methyl-3H-isoindol-1-one
SMILESCCOC(Cc1nncn1C)c1cccc(N2Cc3c(C)cccc3C2=O)c1
InChIInChI=1S/C22H24N4O2/c1-4-28-20(12-21-24-23-14-25(21)3)16-8-6-9-17(11-16)26-13-19-15(2)7-5-10-18(19)22(26)27/h5-11,14,20H,4,12-13H2,1-3H3
InChIKeyPKXHUYONHVHTCO-UHFFFAOYSA-N
XLogP3.60
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-ethoxy-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-methyl-3H-isoindol-1-one?
The IUPAC name of 2-[3-[1-ethoxy-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-methyl-3H-isoindol-1-one (CID 167642972) is 2-[3-[1-ethoxy-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-methyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[1-ethoxy-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-methyl-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[1-ethoxy-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-methyl-3H-isoindol-1-one is CCOC(Cc1nncn1C)c1cccc(N2Cc3c(C)cccc3C2=O)c1.
What is the InChIKey of 2-[3-[1-ethoxy-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-methyl-3H-isoindol-1-one?
The InChIKey is PKXHUYONHVHTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-4-28-20(12-21-24-23-14-25(21)3)16-8-6-9-17(11-16)26-13-19-15(2)7-5-10-18(19)22(26)27/h5-11,14,20H,4,12-13H2,1-3H3.
What are the key properties of 2-[3-[1-ethoxy-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-methyl-3H-isoindol-1-one?
2-[3-[1-ethoxy-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-methyl-3H-isoindol-1-one has a molecular weight of 376.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-ethoxy-2-(4-methyl-1,2,4-triazol-3-yl)ethyl]phenyl]-4-methyl-3H-isoindol-1-one is sourced from PubChem (CID 167642972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).