(3S)-5-[2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one

C26H21FN4O2S — CID 25341274

About (3S)-5-[2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one

(3S)-5-[2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one (PubChem CID 25341274) has the molecular formula C26H21FN4O2S and a molecular weight of 472.55 g/mol. Its IUPAC name is (3S)-5-[2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: (3S)-5-[2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one
• PubChem CID: 25341274
• Molecular Formula: C26H21FN4O2S
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.14
• IUPAC Name: (3S)-5-[2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one
• SMILES: C[C@@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(Cc4ccccc4)n3-c3ccc(F)cc3)cc21
• InChI: InChI=1S/C26H21FN4O2S/c1-16-21-14-18(7-12-22(21)28-25(16)33)23(32)15-34-26-30-29-24(13-17-5-3-2-4-6-17)31(26)20-10-8-19(27)9-11-20/h2-12,14,16H,13,15H2,1H3,(H,28,33)/t16-/m0/s1
• InChIKey: PKGOMZCGLKMEDV-INIZCTEOSA-N
• XLogP: 5.03
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one?

The IUPAC name of (3S)-5-[2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one (CID 25341274) is (3S)-5-[2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one.

What is the SMILES notation for (3S)-5-[2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one?

The canonical SMILES for (3S)-5-[2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one is C[C@@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(Cc4ccccc4)n3-c3ccc(F)cc3)cc21.

What is the InChIKey of (3S)-5-[2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one?

The InChIKey is PKGOMZCGLKMEDV-INIZCTEOSA-N. The full InChI is InChI=1S/C26H21FN4O2S/c1-16-21-14-18(7-12-22(21)28-25(16)33)23(32)15-34-26-30-29-24(13-17-5-3-2-4-6-17)31(26)20-10-8-19(27)9-11-20/h2-12,14,16H,13,15H2,1H3,(H,28,33)/t16-/m0/s1.

What are the key properties of (3S)-5-[2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one?

(3S)-5-[2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one has a molecular weight of 472.55 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-methyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 25341274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).