(2S)-N-(4-methylphenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C26H24N4OS — CID 51461936

About (2S)-N-(4-methylphenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

(2S)-N-(4-methylphenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 51461936) has the molecular formula C26H24N4OS and a molecular weight of 440.57 g/mol. Its IUPAC name is (2S)-N-(4-methylphenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: (2S)-N-(4-methylphenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 51461936
• Molecular Formula: C26H24N4OS
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.17
• IUPAC Name: (2S)-N-(4-methylphenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(S[C@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)nnc1-c1ccccc1
• InChI: InChI=1S/C26H24N4OS/c1-3-18-30-24(21-12-8-5-9-13-21)28-29-26(30)32-23(20-10-6-4-7-11-20)25(31)27-22-16-14-19(2)15-17-22/h3-17,23H,1,18H2,2H3,(H,27,31)/t23-/m0/s1
• InChIKey: SEWKQVRGQXLBDH-QHCPKHFHSA-N
• XLogP: 5.91
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
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)-N-(4-methylphenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of (2S)-N-(4-methylphenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 51461936) is (2S)-N-(4-methylphenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for (2S)-N-(4-methylphenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(S[C@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)nnc1-c1ccccc1.

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

The InChIKey is SEWKQVRGQXLBDH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24N4OS/c1-3-18-30-24(21-12-8-5-9-13-21)28-29-26(30)32-23(20-10-6-4-7-11-20)25(31)27-22-16-14-19(2)15-17-22/h3-17,23H,1,18H2,2H3,(H,27,31)/t23-/m0/s1.

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

(2S)-N-(4-methylphenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 440.57 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-methylphenyl)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 51461936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).