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

C20H17FN4O — CID 23158113

IUPAC2-cyclopropyl-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O/c1-12-19(22-23-25(12)17-5-3-15(21)4-6-17)13-2-9-18-14(10-13)11-24(20(18)26)16-7-8-16/h2-6,9-10,16H,7-8,11H2,1H3
InChIKeyXFEIOQHBDRHPQA-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.50
Rot. Bonds3

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

2-cyclopropyl-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one (PubChem CID 23158113) has the molecular formula C20H17FN4O and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-cyclopropyl-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-cyclopropyl-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one
PubChem CID23158113
Molecular FormulaC20H17FN4O
Molecular Weight348.38 g/mol
Exact Mass348.14
IUPAC Name2-cyclopropyl-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one
SMILESCc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O/c1-12-19(22-23-25(12)17-5-3-15(21)4-6-17)13-2-9-18-14(10-13)11-24(20(18)26)16-7-8-16/h2-6,9-10,16H,7-8,11H2,1H3
InChIKeyXFEIOQHBDRHPQA-UHFFFAOYSA-N
XLogP3.50
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-cyclopropyl-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one (CID 23158113) is 2-cyclopropyl-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-cyclopropyl-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-cyclopropyl-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one is Cc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1ccc(F)cc1.
What is the InChIKey of 2-cyclopropyl-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
The InChIKey is XFEIOQHBDRHPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O/c1-12-19(22-23-25(12)17-5-3-15(21)4-6-17)13-2-9-18-14(10-13)11-24(20(18)26)16-7-8-16/h2-6,9-10,16H,7-8,11H2,1H3.
What are the key properties of 2-cyclopropyl-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one?
2-cyclopropyl-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one has a molecular weight of 348.38 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 23158113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).