[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium

C20H20FN6OS+ — CID 9285023

About [5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium

[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium (PubChem CID 9285023) has the molecular formula C20H20FN6OS+ and a molecular weight of 411.49 g/mol. Its IUPAC name is [5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium.

Molecular Properties

• Compound Name: [5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
• PubChem CID: 9285023
• Molecular Formula: C20H20FN6OS+
• Molecular Weight: 411.49 g/mol
• Exact Mass: 411.14
• IUPAC Name: [5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
• SMILES: C[C@H](c1ccc(-n2cncn2)cc1)[NH+](C)Cn1nc(-c2ccccc2F)oc1=S
• InChI: InChI=1S/C20H19FN6OS/c1-14(15-7-9-16(10-8-15)26-12-22-11-23-26)25(2)13-27-20(29)28-19(24-27)17-5-3-4-6-18(17)21/h3-12,14H,13H2,1-2H3/p+1/t14-/m1/s1
• InChIKey: DWVYVOAZBBVOMO-CQSZACIVSA-O
• XLogP: 2.83
• TPSA: 66.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.49
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?

The IUPAC name of [5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium (CID 9285023) is [5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium.

What is the SMILES notation for [5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?

The canonical SMILES for [5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium is C[C@H](c1ccc(-n2cncn2)cc1)[NH+](C)Cn1nc(-c2ccccc2F)oc1=S.

What is the InChIKey of [5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?

The InChIKey is DWVYVOAZBBVOMO-CQSZACIVSA-O. The full InChI is InChI=1S/C20H19FN6OS/c1-14(15-7-9-16(10-8-15)26-12-22-11-23-26)25(2)13-27-20(29)28-19(24-27)17-5-3-4-6-18(17)21/h3-12,14H,13H2,1-2H3/p+1/t14-/m1/s1.

What are the key properties of [5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?

[5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium has a molecular weight of 411.49 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium is sourced from PubChem (CID 9285023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).