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

C22H21Cl3N4OS2 — CID 126366534

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

N-(3-chloro-4-methylphenyl)-2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126366534) has the molecular formula C22H21Cl3N4OS2 and a molecular weight of 527.93 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 126366534
• Molecular Formula: C22H21Cl3N4OS2
• Molecular Weight: 527.93 g/mol
• Exact Mass: 526.02
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C22H21Cl3N4OS2/c1-3-8-29-20(12-31-11-15-5-7-17(23)19(25)9-15)27-28-22(29)32-13-21(30)26-16-6-4-14(2)18(24)10-16/h3-7,9-10H,1,8,11-13H2,2H3,(H,26,30)
• InChIKey: PFTMMFYAFXZURK-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.93
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126366534) is N-(3-chloro-4-methylphenyl)-2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(CSCc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1.

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

The InChIKey is PFTMMFYAFXZURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl3N4OS2/c1-3-8-29-20(12-31-11-15-5-7-17(23)19(25)9-15)27-28-22(29)32-13-21(30)26-16-6-4-14(2)18(24)10-16/h3-7,9-10H,1,8,11-13H2,2H3,(H,26,30).

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

N-(3-chloro-4-methylphenyl)-2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 527.93 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126366534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).