6-(2-hydroxypropan-2-yl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one

C22H24N4O2S — CID 139349797

IUPAC6-(2-hydroxypropan-2-yl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one
SMILESCC(Sc1nncn1C)c1cccc(N2Cc3ccc(C(C)(C)O)cc3C2=O)c1
InChIInChI=1S/C22H24N4O2S/c1-14(29-21-24-23-13-25(21)4)15-6-5-7-18(10-15)26-12-16-8-9-17(22(2,3)28)11-19(16)20(26)27/h5-11,13-14,28H,12H2,1-4H3
InChIKeyYOUSFMBAOJDLOX-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.06
Rot. Bonds5

About 6-(2-hydroxypropan-2-yl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one

6-(2-hydroxypropan-2-yl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one (PubChem CID 139349797) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 6-(2-hydroxypropan-2-yl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(2-hydroxypropan-2-yl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one
PubChem CID139349797
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name6-(2-hydroxypropan-2-yl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one
SMILESCC(Sc1nncn1C)c1cccc(N2Cc3ccc(C(C)(C)O)cc3C2=O)c1
InChIInChI=1S/C22H24N4O2S/c1-14(29-21-24-23-13-25(21)4)15-6-5-7-18(10-15)26-12-16-8-9-17(22(2,3)28)11-19(16)20(26)27/h5-11,13-14,28H,12H2,1-4H3
InChIKeyYOUSFMBAOJDLOX-UHFFFAOYSA-N
XLogP4.06
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxypropan-2-yl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one?
The IUPAC name of 6-(2-hydroxypropan-2-yl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one (CID 139349797) is 6-(2-hydroxypropan-2-yl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-(2-hydroxypropan-2-yl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 6-(2-hydroxypropan-2-yl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one is CC(Sc1nncn1C)c1cccc(N2Cc3ccc(C(C)(C)O)cc3C2=O)c1.
What is the InChIKey of 6-(2-hydroxypropan-2-yl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one?
The InChIKey is YOUSFMBAOJDLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-14(29-21-24-23-13-25(21)4)15-6-5-7-18(10-15)26-12-16-8-9-17(22(2,3)28)11-19(16)20(26)27/h5-11,13-14,28H,12H2,1-4H3.
What are the key properties of 6-(2-hydroxypropan-2-yl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one?
6-(2-hydroxypropan-2-yl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one has a molecular weight of 408.53 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxypropan-2-yl)-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 139349797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).