5-chloro-3-[3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile

C22H19ClF3N5O4S — CID 166950927

About 5-chloro-3-[3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile

5-chloro-3-[3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile (PubChem CID 166950927) has the molecular formula C22H19ClF3N5O4S and a molecular weight of 541.94 g/mol. Its IUPAC name is 5-chloro-3-[3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-chloro-3-[3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
• PubChem CID: 166950927
• Molecular Formula: C22H19ClF3N5O4S
• Molecular Weight: 541.94 g/mol
• Exact Mass: 541.08
• IUPAC Name: 5-chloro-3-[3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
• SMILES: CCOC1C(Sc2cc(Cl)cnc2C#N)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1
• InChI: InChI=1S/C22H19ClF3N5O4S/c1-2-34-21-19(31-8-15(29-30-31)10-3-12(24)18(26)13(25)4-10)20(33)16(9-32)35-22(21)36-17-5-11(23)7-28-14(17)6-27/h3-5,7-8,16,19-22,32-33H,2,9H2,1H3
• InChIKey: ZWIUAGZVIOIWIA-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 126.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.94
LogP ≤ 5	3.10
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 5-chloro-3-[3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile?

The IUPAC name of 5-chloro-3-[3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile (CID 166950927) is 5-chloro-3-[3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile.

What is the SMILES notation for 5-chloro-3-[3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile?

The canonical SMILES for 5-chloro-3-[3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile is CCOC1C(Sc2cc(Cl)cnc2C#N)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.

What is the InChIKey of 5-chloro-3-[3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile?

The InChIKey is ZWIUAGZVIOIWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O4S/c1-2-34-21-19(31-8-15(29-30-31)10-3-12(24)18(26)13(25)4-10)20(33)16(9-32)35-22(21)36-17-5-11(23)7-28-14(17)6-27/h3-5,7-8,16,19-22,32-33H,2,9H2,1H3.

What are the key properties of 5-chloro-3-[3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile?

5-chloro-3-[3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile has a molecular weight of 541.94 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile is sourced from PubChem (CID 166950927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).