N-(2-chloro-3-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H17ClFN5OS — CID 55418104

About N-(2-chloro-3-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2-chloro-3-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 55418104) has the molecular formula C22H17ClFN5OS and a molecular weight of 453.93 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(2-chloro-3-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 55418104
• Molecular Formula: C22H17ClFN5OS
• Molecular Weight: 453.93 g/mol
• Exact Mass: 453.08
• IUPAC Name: N-(2-chloro-3-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: CC(Sc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)C(=O)Nc1cccnc1Cl
• InChI: InChI=1S/C22H17ClFN5OS/c1-14(21(30)26-18-8-5-13-25-19(18)23)31-22-28-27-20(15-9-11-16(24)12-10-15)29(22)17-6-3-2-4-7-17/h2-14H,1H3,(H,26,30)
• InChIKey: SAIZCTLKQYDSSP-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.93
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-(2-chloro-3-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 55418104) is N-(2-chloro-3-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for N-(2-chloro-3-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for N-(2-chloro-3-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)C(=O)Nc1cccnc1Cl.

What is the InChIKey of N-(2-chloro-3-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is SAIZCTLKQYDSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5OS/c1-14(21(30)26-18-8-5-13-25-19(18)23)31-22-28-27-20(15-9-11-16(24)12-10-15)29(22)17-6-3-2-4-7-17/h2-14H,1H3,(H,26,30).

What are the key properties of N-(2-chloro-3-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

N-(2-chloro-3-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 453.93 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-3-pyridinyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 55418104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).