6-[2-(5-chloro-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol

C23H20Cl2F2N6O3 — CID 142552290

About 6-[2-(5-chloro-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol

6-[2-(5-chloro-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol (PubChem CID 142552290) has the molecular formula C23H20Cl2F2N6O3 and a molecular weight of 537.35 g/mol. Its IUPAC name is 6-[2-(5-chloro-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol.

Molecular Properties

• Compound Name: 6-[2-(5-chloro-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
• PubChem CID: 142552290
• Molecular Formula: C23H20Cl2F2N6O3
• Molecular Weight: 537.35 g/mol
• Exact Mass: 536.09
• IUPAC Name: 6-[2-(5-chloro-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
• SMILES: Cc1nc(C2CC(n3cc(-c4ccc(Cl)c(F)c4)nn3)C(O)C(CO)O2)n(-c2cc(Cl)ccc2F)n1
• InChI: InChI=1S/C23H20Cl2F2N6O3/c1-11-28-23(33(30-11)18-7-13(24)3-5-15(18)26)20-8-19(22(35)21(10-34)36-20)32-9-17(29-31-32)12-2-4-14(25)16(27)6-12/h2-7,9,19-22,34-35H,8,10H2,1H3
• InChIKey: SHRYVZMFOHRSEX-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 111.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.35
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-chloro-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol?

The IUPAC name of 6-[2-(5-chloro-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol (CID 142552290) is 6-[2-(5-chloro-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol.

What is the SMILES notation for 6-[2-(5-chloro-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol?

The canonical SMILES for 6-[2-(5-chloro-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol is Cc1nc(C2CC(n3cc(-c4ccc(Cl)c(F)c4)nn3)C(O)C(CO)O2)n(-c2cc(Cl)ccc2F)n1.

What is the InChIKey of 6-[2-(5-chloro-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol?

The InChIKey is SHRYVZMFOHRSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F2N6O3/c1-11-28-23(33(30-11)18-7-13(24)3-5-15(18)26)20-8-19(22(35)21(10-34)36-20)32-9-17(29-31-32)12-2-4-14(25)16(27)6-12/h2-7,9,19-22,34-35H,8,10H2,1H3.

What are the key properties of 6-[2-(5-chloro-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol?

6-[2-(5-chloro-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 537.35 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-chloro-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 142552290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).