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

C20H17F2N3OS — CID 7168853

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

(2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 7168853) has the molecular formula C20H17F2N3OS and a molecular weight of 385.44 g/mol. Its IUPAC name is (2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
• PubChem CID: 7168853
• Molecular Formula: C20H17F2N3OS
• Molecular Weight: 385.44 g/mol
• Exact Mass: 385.11
• IUPAC Name: (2R)-1-(3,4-difluorophenyl)-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)c(F)c2)nnc1-c1ccccc1
• InChI: InChI=1S/C20H17F2N3OS/c1-3-11-25-19(14-7-5-4-6-8-14)23-24-20(25)27-13(2)18(26)15-9-10-16(21)17(22)12-15/h3-10,12-13H,1,11H2,2H3/t13-/m1/s1
• InChIKey: HGJREOQAYXGGSQ-CYBMUJFWSA-N
• XLogP: 4.77
• TPSA: 47.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.44
LogP ≤ 5	4.77
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 (2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?

The IUPAC name of (2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 7168853) is (2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

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

The canonical SMILES for (2R)-1-(3,4-difluorophenyl)-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)c(F)c2)nnc1-c1ccccc1.

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

The InChIKey is HGJREOQAYXGGSQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H17F2N3OS/c1-3-11-25-19(14-7-5-4-6-8-14)23-24-20(25)27-13(2)18(26)15-9-10-16(21)17(22)12-15/h3-10,12-13H,1,11H2,2H3/t13-/m1/s1.

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

(2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 385.44 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(3,4-difluorophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 7168853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).