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

C24H20ClF3N4O3S — CID 142552402

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

6-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 142552402) has the molecular formula C24H20ClF3N4O3S and a molecular weight of 536.96 g/mol. Its IUPAC name is 6-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: 6-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 142552402
• Molecular Formula: C24H20ClF3N4O3S
• Molecular Weight: 536.96 g/mol
• Exact Mass: 536.09
• IUPAC Name: 6-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: Cc1nc(C2CC(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C(O)C(CO)O2)c(-c2cccc(Cl)c2)s1
• InChI: InChI=1S/C24H20ClF3N4O3S/c1-11-29-22(24(36-11)12-3-2-4-14(25)5-12)19-8-18(23(34)20(10-33)35-19)32-9-17(30-31-32)13-6-15(26)21(28)16(27)7-13/h2-7,9,18-20,23,33-34H,8,10H2,1H3
• InChIKey: ZXUPPFORZJFMIS-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 93.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.96
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 142552402) is 6-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

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

The canonical SMILES for 6-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is Cc1nc(C2CC(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C(O)C(CO)O2)c(-c2cccc(Cl)c2)s1.

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

The InChIKey is ZXUPPFORZJFMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O3S/c1-11-29-22(24(36-11)12-3-2-4-14(25)5-12)19-8-18(23(34)20(10-33)35-19)32-9-17(30-31-32)13-6-15(26)21(28)16(27)7-13/h2-7,9,18-20,23,33-34H,8,10H2,1H3.

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

6-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 536.96 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 142552402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).