4-amino-5-(2-chlorophenyl)-2-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole-3-thione

C23H17Cl2FN4OS — CID 89156615

About 4-amino-5-(2-chlorophenyl)-2-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole-3-thione

4-amino-5-(2-chlorophenyl)-2-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 89156615) has the molecular formula C23H17Cl2FN4OS and a molecular weight of 487.39 g/mol. Its IUPAC name is 4-amino-5-(2-chlorophenyl)-2-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 4-amino-5-(2-chlorophenyl)-2-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole-3-thione
• PubChem CID: 89156615
• Molecular Formula: C23H17Cl2FN4OS
• Molecular Weight: 487.39 g/mol
• Exact Mass: 486.05
• IUPAC Name: 4-amino-5-(2-chlorophenyl)-2-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole-3-thione
• SMILES: Nn1c(-c2ccccc2Cl)nn(C[C@]2(c3ccc(F)cc3)O[C@H]2c2ccccc2Cl)c1=S
• InChI: InChI=1S/C23H17Cl2FN4OS/c24-18-7-3-1-5-16(18)20-23(31-20,14-9-11-15(26)12-10-14)13-29-22(32)30(27)21(28-29)17-6-2-4-8-19(17)25/h1-12,20H,13,27H2/t20-,23+/m0/s1
• InChIKey: OSNOCGKUKPYCLR-NZQKXSOJSA-N
• XLogP: 5.91
• TPSA: 61.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.39
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(2-chlorophenyl)-2-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole-3-thione?

The IUPAC name of 4-amino-5-(2-chlorophenyl)-2-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole-3-thione (CID 89156615) is 4-amino-5-(2-chlorophenyl)-2-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole-3-thione.

What is the SMILES notation for 4-amino-5-(2-chlorophenyl)-2-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole-3-thione?

The canonical SMILES for 4-amino-5-(2-chlorophenyl)-2-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole-3-thione is Nn1c(-c2ccccc2Cl)nn(C[C@]2(c3ccc(F)cc3)O[C@H]2c2ccccc2Cl)c1=S.

What is the InChIKey of 4-amino-5-(2-chlorophenyl)-2-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole-3-thione?

The InChIKey is OSNOCGKUKPYCLR-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H17Cl2FN4OS/c24-18-7-3-1-5-16(18)20-23(31-20,14-9-11-15(26)12-10-14)13-29-22(32)30(27)21(28-29)17-6-2-4-8-19(17)25/h1-12,20H,13,27H2/t20-,23+/m0/s1.

What are the key properties of 4-amino-5-(2-chlorophenyl)-2-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole-3-thione?

4-amino-5-(2-chlorophenyl)-2-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 487.39 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-(2-chlorophenyl)-2-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 89156615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).