N-(4-chloro-2-methylphenyl)-2-[[5-[3-(2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H27ClN4O2S — CID 19213429

About N-(4-chloro-2-methylphenyl)-2-[[5-[3-(2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-chloro-2-methylphenyl)-2-[[5-[3-(2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19213429) has the molecular formula C24H27ClN4O2S and a molecular weight of 471.03 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-[[5-[3-(2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-chloro-2-methylphenyl)-2-[[5-[3-(2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19213429
• Molecular Formula: C24H27ClN4O2S
• Molecular Weight: 471.03 g/mol
• Exact Mass: 470.15
• IUPAC Name: N-(4-chloro-2-methylphenyl)-2-[[5-[3-(2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(CCCOc2ccccc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1C
• InChI: InChI=1S/C24H27ClN4O2S/c1-4-13-29-22(10-7-14-31-21-9-6-5-8-17(21)2)27-28-24(29)32-16-23(30)26-20-12-11-19(25)15-18(20)3/h4-6,8-9,11-12,15H,1,7,10,13-14,16H2,2-3H3,(H,26,30)
• InChIKey: UUOLTACRXDOYSP-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.03
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-[[5-[3-(2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-chloro-2-methylphenyl)-2-[[5-[3-(2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19213429) is N-(4-chloro-2-methylphenyl)-2-[[5-[3-(2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-[[5-[3-(2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-[[5-[3-(2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(CCCOc2ccccc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1C.

What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-[[5-[3-(2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is UUOLTACRXDOYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2S/c1-4-13-29-22(10-7-14-31-21-9-6-5-8-17(21)2)27-28-24(29)32-16-23(30)26-20-12-11-19(25)15-18(20)3/h4-6,8-9,11-12,15H,1,7,10,13-14,16H2,2-3H3,(H,26,30).

What are the key properties of N-(4-chloro-2-methylphenyl)-2-[[5-[3-(2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(4-chloro-2-methylphenyl)-2-[[5-[3-(2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 471.03 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-methylphenyl)-2-[[5-[3-(2-methylphenoxy)propyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19213429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).