2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol

C19H16BrClF2N4O4S — CID 134179793

About 2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol

2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 134179793) has the molecular formula C19H16BrClF2N4O4S and a molecular weight of 549.78 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

• Compound Name: 2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
• PubChem CID: 134179793
• Molecular Formula: C19H16BrClF2N4O4S
• Molecular Weight: 549.78 g/mol
• Exact Mass: 547.97
• IUPAC Name: 2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
• SMILES: OCC1OC(Sc2cncc(Br)c2)C(O)C(n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)C1O
• InChI: InChI=1S/C19H16BrClF2N4O4S/c20-9-3-10(5-24-4-9)32-19-18(30)16(17(29)14(7-28)31-19)27-6-13(25-26-27)8-1-11(22)15(21)12(23)2-8/h1-6,14,16-19,28-30H,7H2
• InChIKey: QNDGYTOTVBWFDU-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 113.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.78
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
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 2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?

The IUPAC name of 2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol (CID 134179793) is 2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol.

What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?

The canonical SMILES for 2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol is OCC1OC(Sc2cncc(Br)c2)C(O)C(n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)C1O.

What is the InChIKey of 2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?

The InChIKey is QNDGYTOTVBWFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClF2N4O4S/c20-9-3-10(5-24-4-9)32-19-18(30)16(17(29)14(7-28)31-19)27-6-13(25-26-27)8-1-11(22)15(21)12(23)2-8/h1-6,14,16-19,28-30H,7H2.

What are the key properties of 2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol?

2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 549.78 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-bromo-3-pyridinyl)sulfanyl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 134179793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).