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

C24H20Cl2F4N6O3 — CID 142552594

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

6-[2-[5-chloro-2-(difluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol (PubChem CID 142552594) has the molecular formula C24H20Cl2F4N6O3 and a molecular weight of 587.36 g/mol. Its IUPAC name is 6-[2-[5-chloro-2-(difluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol.

Molecular Properties

• Compound Name: 6-[2-[5-chloro-2-(difluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
• PubChem CID: 142552594
• Molecular Formula: C24H20Cl2F4N6O3
• Molecular Weight: 587.36 g/mol
• Exact Mass: 586.09
• IUPAC Name: 6-[2-[5-chloro-2-(difluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
• SMILES: Cc1nc(C2CC(n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)C(O)C(CO)O2)n(-c2cc(Cl)ccc2C(F)F)n1
• InChI: InChI=1S/C24H20Cl2F4N6O3/c1-10-31-24(36(33-10)17-6-12(25)2-3-13(17)23(29)30)19-7-18(22(38)20(9-37)39-19)35-8-16(32-34-35)11-4-14(27)21(26)15(28)5-11/h2-6,8,18-20,22-23,37-38H,7,9H2,1H3
• InChIKey: VETXHYHIIMBEDI-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 111.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.36
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[2-[5-chloro-2-(difluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol (CID 142552594) is 6-[2-[5-chloro-2-(difluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol.

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

The canonical SMILES for 6-[2-[5-chloro-2-(difluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol is Cc1nc(C2CC(n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)C(O)C(CO)O2)n(-c2cc(Cl)ccc2C(F)F)n1.

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

The InChIKey is VETXHYHIIMBEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2F4N6O3/c1-10-31-24(36(33-10)17-6-12(25)2-3-13(17)23(29)30)19-7-18(22(38)20(9-37)39-19)35-8-16(32-34-35)11-4-14(27)21(26)15(28)5-11/h2-6,8,18-20,22-23,37-38H,7,9H2,1H3.

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

6-[2-[5-chloro-2-(difluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 587.36 g/mol, XLogP of 4.78, 6 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-(difluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 142552594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).