1-[2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylethyl]pyrrole-2,5-dione

C19H20F2N4O3S — CID 10835983

About 1-[2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylethyl]pyrrole-2,5-dione

1-[2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylethyl]pyrrole-2,5-dione (PubChem CID 10835983) has the molecular formula C19H20F2N4O3S and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-[2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylethyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylethyl]pyrrole-2,5-dione
• PubChem CID: 10835983
• Molecular Formula: C19H20F2N4O3S
• Molecular Weight: 422.46 g/mol
• Exact Mass: 422.12
• IUPAC Name: 1-[2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylethyl]pyrrole-2,5-dione
• SMILES: CC(C)(SCCN1C(=O)C=CC1=O)C(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C19H20F2N4O3S/c1-18(2,29-8-7-25-16(26)5-6-17(25)27)19(28,10-24-12-22-11-23-24)14-4-3-13(20)9-15(14)21/h3-6,9,11-12,28H,7-8,10H2,1-2H3
• InChIKey: VKSKQMFHEYSTNC-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.46
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylethyl]pyrrole-2,5-dione?

The IUPAC name of 1-[2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylethyl]pyrrole-2,5-dione (CID 10835983) is 1-[2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylethyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylethyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylethyl]pyrrole-2,5-dione is CC(C)(SCCN1C(=O)C=CC1=O)C(O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 1-[2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylethyl]pyrrole-2,5-dione?

The InChIKey is VKSKQMFHEYSTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O3S/c1-18(2,29-8-7-25-16(26)5-6-17(25)27)19(28,10-24-12-22-11-23-24)14-4-3-13(20)9-15(14)21/h3-6,9,11-12,28H,7-8,10H2,1-2H3.

What are the key properties of 1-[2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylethyl]pyrrole-2,5-dione?

1-[2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylethyl]pyrrole-2,5-dione has a molecular weight of 422.46 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylethyl]pyrrole-2,5-dione is sourced from PubChem (CID 10835983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).