(2S)-1-(4-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C20H18FN3OS — CID 7168968

About (2S)-1-(4-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

(2S)-1-(4-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 7168968) has the molecular formula C20H18FN3OS and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-1-(4-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
• PubChem CID: 7168968
• Molecular Formula: C20H18FN3OS
• Molecular Weight: 367.45 g/mol
• Exact Mass: 367.12
• IUPAC Name: (2S)-1-(4-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
• SMILES: C=CCn1c(S[C@@H](C)C(=O)c2ccc(F)cc2)nnc1-c1ccccc1
• InChI: InChI=1S/C20H18FN3OS/c1-3-13-24-19(16-7-5-4-6-8-16)22-23-20(24)26-14(2)18(25)15-9-11-17(21)12-10-15/h3-12,14H,1,13H2,2H3/t14-/m0/s1
• InChIKey: PLHYJNDMJBNHFM-AWEZNQCLSA-N
• XLogP: 4.63
• TPSA: 47.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.45
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?

The IUPAC name of (2S)-1-(4-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 7168968) is (2S)-1-(4-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

What is the SMILES notation for (2S)-1-(4-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?

The canonical SMILES for (2S)-1-(4-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is C=CCn1c(S[C@@H](C)C(=O)c2ccc(F)cc2)nnc1-c1ccccc1.

What is the InChIKey of (2S)-1-(4-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?

The InChIKey is PLHYJNDMJBNHFM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18FN3OS/c1-3-13-24-19(16-7-5-4-6-8-16)22-23-20(24)26-14(2)18(25)15-9-11-17(21)12-10-15/h3-12,14H,1,13H2,2H3/t14-/m0/s1.

What are the key properties of (2S)-1-(4-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?

(2S)-1-(4-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 367.45 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(4-fluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 7168968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).