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

C24H27N3OS — CID 7210317

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

(2S)-1-(4-tert-butylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 7210317) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is (2S)-1-(4-tert-butylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-1-(4-tert-butylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
• PubChem CID: 7210317
• Molecular Formula: C24H27N3OS
• Molecular Weight: 405.57 g/mol
• Exact Mass: 405.19
• IUPAC Name: (2S)-1-(4-tert-butylphenyl)-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(C(C)(C)C)cc2)nnc1-c1ccccc1
• InChI: InChI=1S/C24H27N3OS/c1-6-16-27-22(19-10-8-7-9-11-19)25-26-23(27)29-17(2)21(28)18-12-14-20(15-13-18)24(3,4)5/h6-15,17H,1,16H2,2-5H3/t17-/m0/s1
• InChIKey: RKZJSSRWETVJHD-KRWDZBQOSA-N
• XLogP: 5.79
• TPSA: 47.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.57
LogP ≤ 5	5.79
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-tert-butylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?

The IUPAC name of (2S)-1-(4-tert-butylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 7210317) is (2S)-1-(4-tert-butylphenyl)-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-tert-butylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?

The canonical SMILES for (2S)-1-(4-tert-butylphenyl)-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(C(C)(C)C)cc2)nnc1-c1ccccc1.

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

The InChIKey is RKZJSSRWETVJHD-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-6-16-27-22(19-10-8-7-9-11-19)25-26-23(27)29-17(2)21(28)18-12-14-20(15-13-18)24(3,4)5/h6-15,17H,1,16H2,2-5H3/t17-/m0/s1.

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

(2S)-1-(4-tert-butylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 405.57 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(4-tert-butylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 7210317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).