2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide

C21H21ClF2N4O2S — CID 46616950

About 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide

2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide (PubChem CID 46616950) has the molecular formula C21H21ClF2N4O2S and a molecular weight of 466.94 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide
• PubChem CID: 46616950
• Molecular Formula: C21H21ClF2N4O2S
• Molecular Weight: 466.94 g/mol
• Exact Mass: 466.10
• IUPAC Name: 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide
• SMILES: COCCCn1c(SC(C)C(=O)Nc2cc(F)ccc2F)nnc1-c1ccccc1Cl
• InChI: InChI=1S/C21H21ClF2N4O2S/c1-13(20(29)25-18-12-14(23)8-9-17(18)24)31-21-27-26-19(28(21)10-5-11-30-2)15-6-3-4-7-16(15)22/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,25,29)
• InChIKey: BPMXOTHCWBEOCK-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.94
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide?

The IUPAC name of 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide (CID 46616950) is 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide.

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

The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide is COCCCn1c(SC(C)C(=O)Nc2cc(F)ccc2F)nnc1-c1ccccc1Cl.

What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide?

The InChIKey is BPMXOTHCWBEOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O2S/c1-13(20(29)25-18-12-14(23)8-9-17(18)24)31-21-27-26-19(28(21)10-5-11-30-2)15-6-3-4-7-16(15)22/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,25,29).

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

2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide has a molecular weight of 466.94 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)propanamide is sourced from PubChem (CID 46616950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).