N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H18ClF3N4OS — CID 46624369

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 46624369) has the molecular formula C20H18ClF3N4OS and a molecular weight of 454.91 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 46624369
• Molecular Formula: C20H18ClF3N4OS
• Molecular Weight: 454.91 g/mol
• Exact Mass: 454.08
• IUPAC Name: N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: Cc1ccc(-n2cnnc2SC(C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(C)c1
• InChI: InChI=1S/C20H18ClF3N4OS/c1-11-4-7-17(12(2)8-11)28-10-25-27-19(28)30-13(3)18(29)26-16-6-5-14(21)9-15(16)20(22,23)24/h4-10,13H,1-3H3,(H,26,29)
• InChIKey: YWNRKZYDIJGQET-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.91
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 46624369) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(-n2cnnc2SC(C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(C)c1.

What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is YWNRKZYDIJGQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4OS/c1-11-4-7-17(12(2)8-11)28-10-25-27-19(28)30-13(3)18(29)26-16-6-5-14(21)9-15(16)20(22,23)24/h4-10,13H,1-3H3,(H,26,29).

What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 454.91 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 46624369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).