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

C22H23N3OS — CID 7168823

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

(2R)-1-(2,5-dimethylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 7168823) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is (2R)-1-(2,5-dimethylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-1-(2,5-dimethylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
• PubChem CID: 7168823
• Molecular Formula: C22H23N3OS
• Molecular Weight: 377.51 g/mol
• Exact Mass: 377.16
• IUPAC Name: (2R)-1-(2,5-dimethylphenyl)-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)c2cc(C)ccc2C)nnc1-c1ccccc1
• InChI: InChI=1S/C22H23N3OS/c1-5-13-25-21(18-9-7-6-8-10-18)23-24-22(25)27-17(4)20(26)19-14-15(2)11-12-16(19)3/h5-12,14,17H,1,13H2,2-4H3/t17-/m1/s1
• InChIKey: HNQHPOQYQBFQMN-QGZVFWFLSA-N
• XLogP: 5.11
• TPSA: 47.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.51
LogP ≤ 5	5.11
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-(2,5-dimethylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?

The IUPAC name of (2R)-1-(2,5-dimethylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 7168823) is (2R)-1-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?

The canonical SMILES for (2R)-1-(2,5-dimethylphenyl)-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)c2cc(C)ccc2C)nnc1-c1ccccc1.

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

The InChIKey is HNQHPOQYQBFQMN-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-5-13-25-21(18-9-7-6-8-10-18)23-24-22(25)27-17(4)20(26)19-14-15(2)11-12-16(19)3/h5-12,14,17H,1,13H2,2-4H3/t17-/m1/s1.

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

(2R)-1-(2,5-dimethylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 377.51 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(2,5-dimethylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 7168823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).