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

C22H18Cl3F3N4OS2 — CID 126364497

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126364497) has the molecular formula C22H18Cl3F3N4OS2 and a molecular weight of 581.90 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 126364497
• Molecular Formula: C22H18Cl3F3N4OS2
• Molecular Weight: 581.90 g/mol
• Exact Mass: 579.99
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-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)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C22H18Cl3F3N4OS2/c1-2-7-32-19(11-34-10-13-3-5-15(23)17(25)8-13)30-31-21(32)35-12-20(33)29-18-9-14(22(26,27)28)4-6-16(18)24/h2-6,8-9H,1,7,10-12H2,(H,29,33)
• InChIKey: JIQQKICBEDEHRU-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.90
LogP ≤ 5	7.61
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-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126364497) is N-[2-chloro-5-(trifluoromethyl)phenyl]-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-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-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)Nc1cc(C(F)(F)F)ccc1Cl.

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

The InChIKey is JIQQKICBEDEHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3F3N4OS2/c1-2-7-32-19(11-34-10-13-3-5-15(23)17(25)8-13)30-31-21(32)35-12-20(33)29-18-9-14(22(26,27)28)4-6-16(18)24/h2-6,8-9H,1,7,10-12H2,(H,29,33).

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 581.90 g/mol, XLogP of 7.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126364497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).