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

C27H26ClF6N3O4 — CID 166873983

IUPAC2-[4-[(Z)-2-(2-chloro-6-fluorophenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(COC2CCCCO2)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(/C(F)=C/c3c(F)cccc3Cl)cc2F)c1=O
InChIInChI=1S/C27H26ClF6N3O4/c1-3-36-24(14-40-25-9-4-5-10-39-25)35-37(26(36)38)22-13-23(41-15(2)27(32,33)34)17(12-21(22)31)20(30)11-16-18(28)7-6-8-19(16)29/h6-8,11-13,15,25H,3-5,9-10,14H2,1-2H3/b20-11-/t15-,25?/m0/s1
InChIKeyDWOMRMVKPUNYKZ-UBZDHLHHSA-N
MW605.96 g/mol
LogP6.83
Rot. Bonds9

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-(oxan-2-yloxymethyl)-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-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one (PubChem CID 166873983) has the molecular formula C27H26ClF6N3O4 and a molecular weight of 605.96 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-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-[(Z)-2-(2-chloro-6-fluorophenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one
PubChem CID166873983
Molecular FormulaC27H26ClF6N3O4
Molecular Weight605.96 g/mol
Exact Mass605.15
IUPAC Name2-[4-[(Z)-2-(2-chloro-6-fluorophenyl)-1-fluoroethenyl]-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-ethyl-5-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(COC2CCCCO2)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(/C(F)=C/c3c(F)cccc3Cl)cc2F)c1=O
InChIInChI=1S/C27H26ClF6N3O4/c1-3-36-24(14-40-25-9-4-5-10-39-25)35-37(26(36)38)22-13-23(41-15(2)27(32,33)34)17(12-21(22)31)20(30)11-16-18(28)7-6-8-19(16)29/h6-8,11-13,15,25H,3-5,9-10,14H2,1-2H3/b20-11-/t15-,25?/m0/s1
InChIKeyDWOMRMVKPUNYKZ-UBZDHLHHSA-N
XLogP6.83
TPSA67.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.96
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(oxan-2-yloxymethyl)-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-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one (CID 166873983) 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-(oxan-2-yloxymethyl)-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-(oxan-2-yloxymethyl)-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-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one is CCn1c(COC2CCCCO2)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-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one?
The InChIKey is DWOMRMVKPUNYKZ-UBZDHLHHSA-N. The full InChI is InChI=1S/C27H26ClF6N3O4/c1-3-36-24(14-40-25-9-4-5-10-39-25)35-37(26(36)38)22-13-23(41-15(2)27(32,33)34)17(12-21(22)31)20(30)11-16-18(28)7-6-8-19(16)29/h6-8,11-13,15,25H,3-5,9-10,14H2,1-2H3/b20-11-/t15-,25?/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-(oxan-2-yloxymethyl)-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-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one has a molecular weight of 605.96 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 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-(oxan-2-yloxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 166873983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).