(2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide

C23H26N4OS — CID 7168890

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

(2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 7168890) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is (2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
• PubChem CID: 7168890
• Molecular Formula: C23H26N4OS
• Molecular Weight: 406.56 g/mol
• Exact Mass: 406.18
• IUPAC Name: (2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
• SMILES: C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccccc1
• InChI: InChI=1S/C23H26N4OS/c1-5-15-27-21(19-9-7-6-8-10-19)25-26-23(27)29-17(4)22(28)24-20-13-11-18(12-14-20)16(2)3/h5-14,16-17H,1,15H2,2-4H3,(H,24,28)/t17-/m1/s1
• InChIKey: PJWBNFWDHZQEMY-QGZVFWFLSA-N
• XLogP: 5.37
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.56
LogP ≤ 5	5.37
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 (2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?

The IUPAC name of (2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide (CID 7168890) is (2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide.

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

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

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

The InChIKey is PJWBNFWDHZQEMY-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-5-15-27-21(19-9-7-6-8-10-19)25-26-23(27)29-17(4)22(28)24-20-13-11-18(12-14-20)16(2)3/h5-14,16-17H,1,15H2,2-4H3,(H,24,28)/t17-/m1/s1.

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

(2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 406.56 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 7168890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).