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

C22H20ClF3N4OS2 — CID 21013613

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 21013613) has the molecular formula C22H20ClF3N4OS2 and a molecular weight of 513.01 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 21013613
• Molecular Formula: C22H20ClF3N4OS2
• Molecular Weight: 513.01 g/mol
• Exact Mass: 512.07
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C22H20ClF3N4OS2/c1-3-10-30-19(12-32-16-7-4-14(2)5-8-16)28-29-21(30)33-13-20(31)27-18-11-15(22(24,25)26)6-9-17(18)23/h3-9,11H,1,10,12-13H2,2H3,(H,27,31)
• InChIKey: WAIFKPVFPATKTC-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.01
LogP ≤ 5	6.47
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-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 21013613) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4-methylphenyl)sulfanylmethyl]-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-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(CSc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl.

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

The InChIKey is WAIFKPVFPATKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4OS2/c1-3-10-30-19(12-32-16-7-4-14(2)5-8-16)28-29-21(30)33-13-20(31)27-18-11-15(22(24,25)26)6-9-17(18)23/h3-9,11H,1,10,12-13H2,2H3,(H,27,31).

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 513.01 g/mol, XLogP of 6.47, 9 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-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 21013613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).