2-[5-[2-(2-chloro-5-fluoro-3-pyridinyl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane

C20H19ClF5N5O4S — CID 164974171

About 2-[5-[2-(2-chloro-5-fluoro-3-pyridinyl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane

2-[5-[2-(2-chloro-5-fluoro-3-pyridinyl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane (PubChem CID 164974171) has the molecular formula C20H19ClF5N5O4S and a molecular weight of 555.91 g/mol. Its IUPAC name is 2-[5-[2-(2-chloro-5-fluoro-3-pyridinyl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane.

Molecular Properties

• Compound Name: 2-[5-[2-(2-chloro-5-fluoro-3-pyridinyl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane
• PubChem CID: 164974171
• Molecular Formula: C20H19ClF5N5O4S
• Molecular Weight: 555.91 g/mol
• Exact Mass: 555.08
• IUPAC Name: 2-[5-[2-(2-chloro-5-fluoro-3-pyridinyl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane
• SMILES: CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Cc3cc(F)cnc3Cl)cc2F)c1=O.S
• InChI: InChI=1S/C20H17ClF5N5O4.H2S/c1-3-30-15(8-32)29-31(19(30)34)17-13(23)6-12(18(28-17)35-9(2)20(24,25)26)14(33)5-10-4-11(22)7-27-16(10)21;/h4,6-7,9,32H,3,5,8H2,1-2H3;1H2/t9-;/m0./s1
• InChIKey: DNQJRNSQPAATLN-FVGYRXGTSA-N
• XLogP: 3.14
• TPSA: 112.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.91
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2-chloro-5-fluoro-3-pyridinyl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane?

The IUPAC name of 2-[5-[2-(2-chloro-5-fluoro-3-pyridinyl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane (CID 164974171) is 2-[5-[2-(2-chloro-5-fluoro-3-pyridinyl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane.

What is the SMILES notation for 2-[5-[2-(2-chloro-5-fluoro-3-pyridinyl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane?

The canonical SMILES for 2-[5-[2-(2-chloro-5-fluoro-3-pyridinyl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane is CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Cc3cc(F)cnc3Cl)cc2F)c1=O.S.

What is the InChIKey of 2-[5-[2-(2-chloro-5-fluoro-3-pyridinyl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane?

The InChIKey is DNQJRNSQPAATLN-FVGYRXGTSA-N. The full InChI is InChI=1S/C20H17ClF5N5O4.H2S/c1-3-30-15(8-32)29-31(19(30)34)17-13(23)6-12(18(28-17)35-9(2)20(24,25)26)14(33)5-10-4-11(22)7-27-16(10)21;/h4,6-7,9,32H,3,5,8H2,1-2H3;1H2/t9-;/m0./s1.

What are the key properties of 2-[5-[2-(2-chloro-5-fluoro-3-pyridinyl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane?

2-[5-[2-(2-chloro-5-fluoro-3-pyridinyl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane has a molecular weight of 555.91 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(2-chloro-5-fluoro-3-pyridinyl)acetyl]-3-fluoro-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one;sulfane is sourced from PubChem (CID 164974171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).