6-[(5-bromo-3-pyridinyl)sulfanyl]-5-(2-fluoroethoxy)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C21H19BrF4N4O4S — CID 166951127

About 6-[(5-bromo-3-pyridinyl)sulfanyl]-5-(2-fluoroethoxy)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

6-[(5-bromo-3-pyridinyl)sulfanyl]-5-(2-fluoroethoxy)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 166951127) has the molecular formula C21H19BrF4N4O4S and a molecular weight of 579.37 g/mol. Its IUPAC name is 6-[(5-bromo-3-pyridinyl)sulfanyl]-5-(2-fluoroethoxy)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: 6-[(5-bromo-3-pyridinyl)sulfanyl]-5-(2-fluoroethoxy)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 166951127
• Molecular Formula: C21H19BrF4N4O4S
• Molecular Weight: 579.37 g/mol
• Exact Mass: 578.02
• IUPAC Name: 6-[(5-bromo-3-pyridinyl)sulfanyl]-5-(2-fluoroethoxy)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: OCC1OC(Sc2cncc(Br)c2)C(OCCF)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
• InChI: InChI=1S/C21H19BrF4N4O4S/c22-11-5-12(7-27-6-11)35-21-20(33-2-1-23)18(19(32)16(9-31)34-21)30-8-15(28-29-30)10-3-13(24)17(26)14(25)4-10/h3-8,16,18-21,31-32H,1-2,9H2
• InChIKey: GAOCPCPADAMTHK-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 102.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.37
LogP ≤ 5	3.29
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-[(5-bromo-3-pyridinyl)sulfanyl]-5-(2-fluoroethoxy)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The IUPAC name of 6-[(5-bromo-3-pyridinyl)sulfanyl]-5-(2-fluoroethoxy)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 166951127) is 6-[(5-bromo-3-pyridinyl)sulfanyl]-5-(2-fluoroethoxy)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

What is the SMILES notation for 6-[(5-bromo-3-pyridinyl)sulfanyl]-5-(2-fluoroethoxy)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The canonical SMILES for 6-[(5-bromo-3-pyridinyl)sulfanyl]-5-(2-fluoroethoxy)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is OCC1OC(Sc2cncc(Br)c2)C(OCCF)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.

What is the InChIKey of 6-[(5-bromo-3-pyridinyl)sulfanyl]-5-(2-fluoroethoxy)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The InChIKey is GAOCPCPADAMTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF4N4O4S/c22-11-5-12(7-27-6-11)35-21-20(33-2-1-23)18(19(32)16(9-31)34-21)30-8-15(28-29-30)10-3-13(24)17(26)14(25)4-10/h3-8,16,18-21,31-32H,1-2,9H2.

What are the key properties of 6-[(5-bromo-3-pyridinyl)sulfanyl]-5-(2-fluoroethoxy)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

6-[(5-bromo-3-pyridinyl)sulfanyl]-5-(2-fluoroethoxy)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 579.37 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-bromo-3-pyridinyl)sulfanyl]-5-(2-fluoroethoxy)-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 166951127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).