2-[[1-(3-chloro-2-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

C22H18Cl2F4N6O3 — CID 121301498

About 2-[[1-(3-chloro-2-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one

2-[[1-(3-chloro-2-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (PubChem CID 121301498) has the molecular formula C22H18Cl2F4N6O3 and a molecular weight of 561.32 g/mol. Its IUPAC name is 2-[[1-(3-chloro-2-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[[1-(3-chloro-2-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
• PubChem CID: 121301498
• Molecular Formula: C22H18Cl2F4N6O3
• Molecular Weight: 561.32 g/mol
• Exact Mass: 560.08
• IUPAC Name: 2-[[1-(3-chloro-2-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
• SMILES: CC(O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1F
• InChI: InChI=1S/C22H18Cl2F4N6O3/c1-11(35)19-29-17(30-34(19)15-4-2-3-14(24)18(15)25)10-33-21(37)32(9-16(36)22(26,27)28)20(31-33)12-5-7-13(23)8-6-12/h2-8,11,16,35-36H,9-10H2,1H3/t11?,16-/m0/s1
• InChIKey: XLHPSYMPHMEBEM-NBFOKTCDSA-N
• XLogP: 3.76
• TPSA: 110.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.32
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chloro-2-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-[[1-(3-chloro-2-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one (CID 121301498) is 2-[[1-(3-chloro-2-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[[1-(3-chloro-2-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-[[1-(3-chloro-2-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is CC(O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1cccc(Cl)c1F.

What is the InChIKey of 2-[[1-(3-chloro-2-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?

The InChIKey is XLHPSYMPHMEBEM-NBFOKTCDSA-N. The full InChI is InChI=1S/C22H18Cl2F4N6O3/c1-11(35)19-29-17(30-34(19)15-4-2-3-14(24)18(15)25)10-33-21(37)32(9-16(36)22(26,27)28)20(31-33)12-5-7-13(23)8-6-12/h2-8,11,16,35-36H,9-10H2,1H3/t11?,16-/m0/s1.

What are the key properties of 2-[[1-(3-chloro-2-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one?

2-[[1-(3-chloro-2-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one has a molecular weight of 561.32 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(3-chloro-2-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121301498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).