4-bromo-6-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-3-carbonitrile

C20H15BrF3N5O4S — CID 134179756

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

4-bromo-6-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-3-carbonitrile (PubChem CID 134179756) has the molecular formula C20H15BrF3N5O4S and a molecular weight of 558.34 g/mol. Its IUPAC name is 4-bromo-6-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-bromo-6-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-3-carbonitrile
• PubChem CID: 134179756
• Molecular Formula: C20H15BrF3N5O4S
• Molecular Weight: 558.34 g/mol
• Exact Mass: 557.00
• IUPAC Name: 4-bromo-6-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-3-carbonitrile
• SMILES: N#Cc1cnc(SC2OC(CO)C(O)C(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cc1Br
• InChI: InChI=1S/C20H15BrF3N5O4S/c21-10-3-15(26-5-9(10)4-25)34-20-19(32)17(18(31)14(7-30)33-20)29-6-13(27-28-29)8-1-11(22)16(24)12(23)2-8/h1-3,5-6,14,17-20,30-32H,7H2
• InChIKey: VZIVPNLPSJDFET-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 137.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.34
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
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 4-bromo-6-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-3-carbonitrile?

The IUPAC name of 4-bromo-6-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-3-carbonitrile (CID 134179756) is 4-bromo-6-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-3-carbonitrile.

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

The canonical SMILES for 4-bromo-6-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-3-carbonitrile is N#Cc1cnc(SC2OC(CO)C(O)C(n3cc(-c4cc(F)c(F)c(F)c4)nn3)C2O)cc1Br.

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

The InChIKey is VZIVPNLPSJDFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3N5O4S/c21-10-3-15(26-5-9(10)4-25)34-20-19(32)17(18(31)14(7-30)33-20)29-6-13(27-28-29)8-1-11(22)16(24)12(23)2-8/h1-3,5-6,14,17-20,30-32H,7H2.

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

4-bromo-6-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-3-carbonitrile has a molecular weight of 558.34 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-6-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 134179756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).