(2S)-N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H18ClFN4OS — CID 8851959

About (2S)-N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 8851959) has the molecular formula C20H18ClFN4OS and a molecular weight of 416.91 g/mol. Its IUPAC name is (2S)-N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 8851959
• Molecular Formula: C20H18ClFN4OS
• Molecular Weight: 416.91 g/mol
• Exact Mass: 416.09
• IUPAC Name: (2S)-N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2Cl)nnc1-c1ccc(F)cc1
• InChI: InChI=1S/C20H18ClFN4OS/c1-3-12-26-18(14-8-10-15(22)11-9-14)24-25-20(26)28-13(2)19(27)23-17-7-5-4-6-16(17)21/h3-11,13H,1,12H2,2H3,(H,23,27)/t13-/m0/s1
• InChIKey: BTGSKFVJQJGHCO-ZDUSSCGKSA-N
• XLogP: 5.04
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.91
LogP ≤ 5	5.04
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-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of (2S)-N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 8851959) is (2S)-N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

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

The canonical SMILES for (2S)-N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2Cl)nnc1-c1ccc(F)cc1.

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

The InChIKey is BTGSKFVJQJGHCO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18ClFN4OS/c1-3-12-26-18(14-8-10-15(22)11-9-14)24-25-20(26)28-13(2)19(27)23-17-7-5-4-6-16(17)21/h3-11,13H,1,12H2,2H3,(H,23,27)/t13-/m0/s1.

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

(2S)-N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 416.91 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2-chlorophenyl)-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 8851959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).