3-methylidene-2-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]isoindol-1-one

C27H21F3N4O2 — CID 123343509

About 3-methylidene-2-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]isoindol-1-one

3-methylidene-2-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]isoindol-1-one (PubChem CID 123343509) has the molecular formula C27H21F3N4O2 and a molecular weight of 490.49 g/mol. Its IUPAC name is 3-methylidene-2-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]isoindol-1-one.

Molecular Properties

• Compound Name: 3-methylidene-2-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]isoindol-1-one
• PubChem CID: 123343509
• Molecular Formula: C27H21F3N4O2
• Molecular Weight: 490.49 g/mol
• Exact Mass: 490.16
• IUPAC Name: 3-methylidene-2-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]isoindol-1-one
• SMILES: C=C1c2ccccc2C(=O)N1CCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C27H21F3N4O2/c1-18-23-9-2-3-10-24(23)26(35)33(18)15-5-7-19-6-4-8-20(16-19)25-31-17-34(32-25)21-11-13-22(14-12-21)36-27(28,29)30/h2-4,6,8-14,16-17H,1,5,7,15H2
• InChIKey: RHEAJNNODIZHJI-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.49
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-2-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]isoindol-1-one?

The IUPAC name of 3-methylidene-2-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]isoindol-1-one (CID 123343509) is 3-methylidene-2-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]isoindol-1-one.

What is the SMILES notation for 3-methylidene-2-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]isoindol-1-one?

The canonical SMILES for 3-methylidene-2-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]isoindol-1-one is C=C1c2ccccc2C(=O)N1CCCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1.

What is the InChIKey of 3-methylidene-2-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]isoindol-1-one?

The InChIKey is RHEAJNNODIZHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O2/c1-18-23-9-2-3-10-24(23)26(35)33(18)15-5-7-19-6-4-8-20(16-19)25-31-17-34(32-25)21-11-13-22(14-12-21)36-27(28,29)30/h2-4,6,8-14,16-17H,1,5,7,15H2.

What are the key properties of 3-methylidene-2-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]isoindol-1-one?

3-methylidene-2-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]isoindol-1-one has a molecular weight of 490.49 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylidene-2-[3-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]isoindol-1-one is sourced from PubChem (CID 123343509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).