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

C21H16Cl2F4N6O3 — CID 121301500

About 2-[[1-(2-chloro-5-fluorophenyl)-5-(hydroxymethyl)-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-(2-chloro-5-fluorophenyl)-5-(hydroxymethyl)-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 121301500) has the molecular formula C21H16Cl2F4N6O3 and a molecular weight of 547.30 g/mol. Its IUPAC name is 2-[[1-(2-chloro-5-fluorophenyl)-5-(hydroxymethyl)-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-(2-chloro-5-fluorophenyl)-5-(hydroxymethyl)-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: 121301500
• Molecular Formula: C21H16Cl2F4N6O3
• Molecular Weight: 547.30 g/mol
• Exact Mass: 546.06
• IUPAC Name: 2-[[1-(2-chloro-5-fluorophenyl)-5-(hydroxymethyl)-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: O=c1n(Cc2nc(CO)n(-c3cc(F)ccc3Cl)n2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F
• InChI: InChI=1S/C21H16Cl2F4N6O3/c22-12-3-1-11(2-4-12)19-30-32(20(36)31(19)8-16(35)21(25,26)27)9-17-28-18(10-34)33(29-17)15-7-13(24)5-6-14(15)23/h1-7,16,34-35H,8-10H2/t16-/m0/s1
• InChIKey: CQCGLWUPSPPBBY-INIZCTEOSA-N
• XLogP: 3.20
• TPSA: 110.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.30
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chloro-5-fluorophenyl)-5-(hydroxymethyl)-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-(2-chloro-5-fluorophenyl)-5-(hydroxymethyl)-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 121301500) is 2-[[1-(2-chloro-5-fluorophenyl)-5-(hydroxymethyl)-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-(2-chloro-5-fluorophenyl)-5-(hydroxymethyl)-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-(2-chloro-5-fluorophenyl)-5-(hydroxymethyl)-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 O=c1n(Cc2nc(CO)n(-c3cc(F)ccc3Cl)n2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F.

What is the InChIKey of 2-[[1-(2-chloro-5-fluorophenyl)-5-(hydroxymethyl)-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 CQCGLWUPSPPBBY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H16Cl2F4N6O3/c22-12-3-1-11(2-4-12)19-30-32(20(36)31(19)8-16(35)21(25,26)27)9-17-28-18(10-34)33(29-17)15-7-13(24)5-6-14(15)23/h1-7,16,34-35H,8-10H2/t16-/m0/s1.

What are the key properties of 2-[[1-(2-chloro-5-fluorophenyl)-5-(hydroxymethyl)-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-(2-chloro-5-fluorophenyl)-5-(hydroxymethyl)-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 547.30 g/mol, XLogP of 3.20, 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-5-fluorophenyl)-5-(hydroxymethyl)-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 121301500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).