2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide

C21H25ClN6OS — CID 55498320

About 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide

2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide (PubChem CID 55498320) has the molecular formula C21H25ClN6OS and a molecular weight of 444.99 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide
• PubChem CID: 55498320
• Molecular Formula: C21H25ClN6OS
• Molecular Weight: 444.99 g/mol
• Exact Mass: 444.15
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide
• SMILES: CCCCCCn1c(SC(C)C(=O)Nc2ncccn2)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C21H25ClN6OS/c1-3-4-5-6-14-28-18(16-8-10-17(22)11-9-16)26-27-21(28)30-15(2)19(29)25-20-23-12-7-13-24-20/h7-13,15H,3-6,14H2,1-2H3,(H,23,24,25,29)
• InChIKey: WNYGQEMVFRUJRM-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.99
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide (CID 55498320) is 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide.

What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide?

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide is CCCCCCn1c(SC(C)C(=O)Nc2ncccn2)nnc1-c1ccc(Cl)cc1.

What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide?

The InChIKey is WNYGQEMVFRUJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6OS/c1-3-4-5-6-14-28-18(16-8-10-17(22)11-9-16)26-27-21(28)30-15(2)19(29)25-20-23-12-7-13-24-20/h7-13,15H,3-6,14H2,1-2H3,(H,23,24,25,29).

What are the key properties of 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide?

2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide has a molecular weight of 444.99 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 55498320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).