N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

C21H21F3N4OS — CID 24545034

About N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 24545034) has the molecular formula C21H21F3N4OS and a molecular weight of 434.49 g/mol. Its IUPAC name is N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
• PubChem CID: 24545034
• Molecular Formula: C21H21F3N4OS
• Molecular Weight: 434.49 g/mol
• Exact Mass: 434.14
• IUPAC Name: N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
• SMILES: Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2ccc(C(F)(F)F)cc2)c1
• InChI: InChI=1S/C21H21F3N4OS/c1-14-4-3-5-16(12-14)19-25-26-20(30)28(19)11-10-18(29)27(2)13-15-6-8-17(9-7-15)21(22,23)24/h3-9,12H,10-11,13H2,1-2H3,(H,26,30)
• InChIKey: WOGXOEPCMYWBEP-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 53.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.49
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?

The IUPAC name of N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (CID 24545034) is N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.

What is the SMILES notation for N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?

The canonical SMILES for N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2ccc(C(F)(F)F)cc2)c1.

What is the InChIKey of N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?

The InChIKey is WOGXOEPCMYWBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4OS/c1-14-4-3-5-16(12-14)19-25-26-20(30)28(19)11-10-18(29)27(2)13-15-6-8-17(9-7-15)21(22,23)24/h3-9,12H,10-11,13H2,1-2H3,(H,26,30).

What are the key properties of N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?

N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 434.49 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 24545034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).