5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-(1-hydroxypropan-2-yl)-3H-isoindol-1-one

C20H19FN4O2 — CID 23158141

IUPAC5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-(1-hydroxypropan-2-yl)-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(C(C)CO)C3=O)nnn1-c1ccccc1F
InChIInChI=1S/C20H19FN4O2/c1-12(11-26)24-10-15-9-14(7-8-16(15)20(24)27)19-13(2)25(23-22-19)18-6-4-3-5-17(18)21/h3-9,12,26H,10-11H2,1-2H3
InChIKeyMFAQPJKWJIEHQG-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.72
Rot. Bonds4

About 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-(1-hydroxypropan-2-yl)-3H-isoindol-1-one

5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-(1-hydroxypropan-2-yl)-3H-isoindol-1-one (PubChem CID 23158141) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-(1-hydroxypropan-2-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-(1-hydroxypropan-2-yl)-3H-isoindol-1-one
PubChem CID23158141
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-(1-hydroxypropan-2-yl)-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(C(C)CO)C3=O)nnn1-c1ccccc1F
InChIInChI=1S/C20H19FN4O2/c1-12(11-26)24-10-15-9-14(7-8-16(15)20(24)27)19-13(2)25(23-22-19)18-6-4-3-5-17(18)21/h3-9,12,26H,10-11H2,1-2H3
InChIKeyMFAQPJKWJIEHQG-UHFFFAOYSA-N
XLogP2.72
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-(1-hydroxypropan-2-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-(1-hydroxypropan-2-yl)-3H-isoindol-1-one (CID 23158141) is 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-(1-hydroxypropan-2-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-(1-hydroxypropan-2-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-(1-hydroxypropan-2-yl)-3H-isoindol-1-one is Cc1c(-c2ccc3c(c2)CN(C(C)CO)C3=O)nnn1-c1ccccc1F.
What is the InChIKey of 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-(1-hydroxypropan-2-yl)-3H-isoindol-1-one?
The InChIKey is MFAQPJKWJIEHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-12(11-26)24-10-15-9-14(7-8-16(15)20(24)27)19-13(2)25(23-22-19)18-6-4-3-5-17(18)21/h3-9,12,26H,10-11H2,1-2H3.
What are the key properties of 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-(1-hydroxypropan-2-yl)-3H-isoindol-1-one?
5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-(1-hydroxypropan-2-yl)-3H-isoindol-1-one has a molecular weight of 366.40 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-2-(1-hydroxypropan-2-yl)-3H-isoindol-1-one is sourced from PubChem (CID 23158141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).