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

C22H18Cl2F4N6O3 — CID 138608541

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

2-[[1-(2-chloro-4-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (PubChem CID 138608541) has the molecular formula C22H18Cl2F4N6O3 and a molecular weight of 561.32 g/mol. Its IUPAC name is 2-[[1-(2-chloro-4-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[[1-(2-chloro-4-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
• PubChem CID: 138608541
• Molecular Formula: C22H18Cl2F4N6O3
• Molecular Weight: 561.32 g/mol
• Exact Mass: 560.08
• IUPAC Name: 2-[[1-(2-chloro-4-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one
• SMILES: CC(O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1-c1ccc(F)cc1Cl
• InChI: InChI=1S/C22H18Cl2F4N6O3/c1-11(35)19-29-18(30-34(19)16-7-6-14(25)8-15(16)24)10-33-21(37)32(9-17(36)22(26,27)28)20(31-33)12-2-4-13(23)5-3-12/h2-8,11,17,35-36H,9-10H2,1H3
• InChIKey: JZXZEMWQRZYDBW-UHFFFAOYSA-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-(2-chloro-4-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one?

The IUPAC name of 2-[[1-(2-chloro-4-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one (CID 138608541) is 2-[[1-(2-chloro-4-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one.

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

The canonical SMILES for 2-[[1-(2-chloro-4-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is CC(O)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(CC(O)C(F)(F)F)c2=O)nn1-c1ccc(F)cc1Cl.

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

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

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

2-[[1-(2-chloro-4-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(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-(2-chloro-4-fluorophenyl)-5-(1-hydroxyethyl)-1,2,4-triazol-3-yl]methyl]-5-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 138608541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).