2-[3-[(R)-hydroxy-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde

C20H17F3N4O3 — CID 171511217

About 2-[3-[(R)-hydroxy-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde

2-[3-[(R)-hydroxy-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde (PubChem CID 171511217) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 2-[3-[(R)-hydroxy-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde.

Molecular Properties

• Compound Name: 2-[3-[(R)-hydroxy-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
• PubChem CID: 171511217
• Molecular Formula: C20H17F3N4O3
• Molecular Weight: 418.38 g/mol
• Exact Mass: 418.13
• IUPAC Name: 2-[3-[(R)-hydroxy-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
• SMILES: CN1CNN=C1[C@H](O)c1cccc(N2Cc3c(cc(C=O)cc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C20H17F3N4O3/c1-26-10-24-25-18(26)17(29)12-3-2-4-13(7-12)27-8-15-14(19(27)30)5-11(9-28)6-16(15)20(21,22)23/h2-7,9,17,24,29H,8,10H2,1H3/t17-/m1/s1
• InChIKey: NPOWGJDRVQFGFQ-QGZVFWFLSA-N
• XLogP: 2.52
• TPSA: 85.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.38
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(R)-hydroxy-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?

The IUPAC name of 2-[3-[(R)-hydroxy-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde (CID 171511217) is 2-[3-[(R)-hydroxy-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde.

What is the SMILES notation for 2-[3-[(R)-hydroxy-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?

The canonical SMILES for 2-[3-[(R)-hydroxy-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde is CN1CNN=C1[C@H](O)c1cccc(N2Cc3c(cc(C=O)cc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 2-[3-[(R)-hydroxy-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?

The InChIKey is NPOWGJDRVQFGFQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-26-10-24-25-18(26)17(29)12-3-2-4-13(7-12)27-8-15-14(19(27)30)5-11(9-28)6-16(15)20(21,22)23/h2-7,9,17,24,29H,8,10H2,1H3/t17-/m1/s1.

What are the key properties of 2-[3-[(R)-hydroxy-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?

2-[3-[(R)-hydroxy-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde has a molecular weight of 418.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(R)-hydroxy-(4-methyl-1,5-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde is sourced from PubChem (CID 171511217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).