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

C22H22Cl2N4OS — CID 41190269

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

(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 41190269) has the molecular formula C22H22Cl2N4OS and a molecular weight of 461.42 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
• PubChem CID: 41190269
• Molecular Formula: C22H22Cl2N4OS
• Molecular Weight: 461.42 g/mol
• Exact Mass: 460.09
• IUPAC Name: (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
• SMILES: C=CCn1c(S[C@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccccc1
• InChI: InChI=1S/C22H22Cl2N4OS/c1-4-12-28-20(16-8-6-5-7-9-16)26-27-22(28)30-15(3)21(29)25-14(2)18-11-10-17(23)13-19(18)24/h4-11,13-15H,1,12H2,2-3H3,(H,25,29)/t14-,15+/m0/s1
• InChIKey: YOPFNTBQHFAIRR-LSDHHAIUSA-N
• XLogP: 5.80
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.42
LogP ≤ 5	5.80
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)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The IUPAC name of (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 41190269) is (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

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

The canonical SMILES for (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1c(S[C@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccccc1.

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

The InChIKey is YOPFNTBQHFAIRR-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H22Cl2N4OS/c1-4-12-28-20(16-8-6-5-7-9-16)26-27-22(28)30-15(3)21(29)25-14(2)18-11-10-17(23)13-19(18)24/h4-11,13-15H,1,12H2,2-3H3,(H,25,29)/t14-,15+/m0/s1.

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

(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 461.42 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 41190269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).