N-[4-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide

C24H27ClN4O3S — CID 24576927

About N-[4-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide

N-[4-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide (PubChem CID 24576927) has the molecular formula C24H27ClN4O3S and a molecular weight of 487.03 g/mol. Its IUPAC name is N-[4-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide
• PubChem CID: 24576927
• Molecular Formula: C24H27ClN4O3S
• Molecular Weight: 487.03 g/mol
• Exact Mass: 486.15
• IUPAC Name: N-[4-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide
• SMILES: COCCCn1c(SCC(=O)c2ccc(NC(=O)C(C)C)cc2)nnc1-c1ccccc1Cl
• InChI: InChI=1S/C24H27ClN4O3S/c1-16(2)23(31)26-18-11-9-17(10-12-18)21(30)15-33-24-28-27-22(29(24)13-6-14-32-3)19-7-4-5-8-20(19)25/h4-5,7-12,16H,6,13-15H2,1-3H3,(H,26,31)
• InChIKey: DMEDMGPWIVVPKX-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.03
LogP ≤ 5	5.20
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 N-[4-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[4-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide (CID 24576927) is N-[4-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide.

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

The canonical SMILES for N-[4-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide is COCCCn1c(SCC(=O)c2ccc(NC(=O)C(C)C)cc2)nnc1-c1ccccc1Cl.

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

The InChIKey is DMEDMGPWIVVPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3S/c1-16(2)23(31)26-18-11-9-17(10-12-18)21(30)15-33-24-28-27-22(29(24)13-6-14-32-3)19-7-4-5-8-20(19)25/h4-5,7-12,16H,6,13-15H2,1-3H3,(H,26,31).

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

N-[4-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide has a molecular weight of 487.03 g/mol, XLogP of 5.20, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 24576927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).