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

C24H22ClF3N6O4 — CID 138516469

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

6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 138516469) has the molecular formula C24H22ClF3N6O4 and a molecular weight of 550.93 g/mol. Its IUPAC name is 6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: 6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 138516469
• Molecular Formula: C24H22ClF3N6O4
• Molecular Weight: 550.93 g/mol
• Exact Mass: 550.13
• IUPAC Name: 6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: COc1ccc(Cl)cc1-n1nc(C)nc1C1CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C(O)C(CO)O1
• InChI: InChI=1S/C24H22ClF3N6O4/c1-11-29-24(34(31-11)17-7-13(25)3-4-19(17)37-2)20-8-18(23(36)21(10-35)38-20)33-9-16(30-32-33)12-5-14(26)22(28)15(27)6-12/h3-7,9,18,20-21,23,35-36H,8,10H2,1-2H3
• InChIKey: BOOPUJVALKFZAG-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 120.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.93
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The IUPAC name of 6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 138516469) is 6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

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

The canonical SMILES for 6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is COc1ccc(Cl)cc1-n1nc(C)nc1C1CC(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C(O)C(CO)O1.

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

The InChIKey is BOOPUJVALKFZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N6O4/c1-11-29-24(34(31-11)17-7-13(25)3-4-19(17)37-2)20-8-18(23(36)21(10-35)38-20)33-9-16(30-32-33)12-5-14(26)22(28)15(27)6-12/h3-7,9,18,20-21,23,35-36H,8,10H2,1-2H3.

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

6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 550.93 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(5-chloro-2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 138516469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).