2-[4-[(Z)-2-(2-chloro-6-fluorophenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C22H18ClF6N3O3 — CID 163196354

About 2-[4-[(Z)-2-(2-chloro-6-fluorophenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[4-[(Z)-2-(2-chloro-6-fluorophenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 163196354) has the molecular formula C22H18ClF6N3O3 and a molecular weight of 521.85 g/mol. Its IUPAC name is 2-[4-[(Z)-2-(2-chloro-6-fluorophenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[4-[(Z)-2-(2-chloro-6-fluorophenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 163196354
• Molecular Formula: C22H18ClF6N3O3
• Molecular Weight: 521.85 g/mol
• Exact Mass: 521.09
• IUPAC Name: 2-[4-[(Z)-2-(2-chloro-6-fluorophenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• SMILES: CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(/C(F)=C/c3c(F)cccc3Cl)cc2F)c1=O
• InChI: InChI=1S/C22H18ClF6N3O3/c1-3-31-20(10-33)30-32(21(31)34)18-9-19(35-11(2)22(27,28)29)13(8-17(18)26)16(25)7-12-14(23)5-4-6-15(12)24/h4-9,11,33H,3,10H2,1-2H3/b16-7-/t11-/m0/s1
• InChIKey: VRGIITSIPNKYAT-FQKZPNAISA-N
• XLogP: 5.28
• TPSA: 69.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.85
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-2-(2-chloro-6-fluorophenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The IUPAC name of 2-[4-[(Z)-2-(2-chloro-6-fluorophenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 163196354) is 2-[4-[(Z)-2-(2-chloro-6-fluorophenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[4-[(Z)-2-(2-chloro-6-fluorophenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The canonical SMILES for 2-[4-[(Z)-2-(2-chloro-6-fluorophenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(/C(F)=C/c3c(F)cccc3Cl)cc2F)c1=O.

What is the InChIKey of 2-[4-[(Z)-2-(2-chloro-6-fluorophenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The InChIKey is VRGIITSIPNKYAT-FQKZPNAISA-N. The full InChI is InChI=1S/C22H18ClF6N3O3/c1-3-31-20(10-33)30-32(21(31)34)18-9-19(35-11(2)22(27,28)29)13(8-17(18)26)16(25)7-12-14(23)5-4-6-15(12)24/h4-9,11,33H,3,10H2,1-2H3/b16-7-/t11-/m0/s1.

What are the key properties of 2-[4-[(Z)-2-(2-chloro-6-fluorophenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

2-[4-[(Z)-2-(2-chloro-6-fluorophenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 521.85 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-2-(2-chloro-6-fluorophenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 163196354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).