N-(2,4-dimethylphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide

About N-(2,4-dimethylphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide

N-(2,4-dimethylphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide (PubChem CID 4262280) has the molecular formula C24H24F3N5O2S and a molecular weight of 503.55 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name	N-(2,4-dimethylphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
PubChem CID	4262280
Molecular Formula	C24H24F3N5O2S
Molecular Weight	503.55 g/mol
Exact Mass	503.16
IUPAC Name	N-(2,4-dimethylphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
SMILES	C=CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1
InChI	InChI=1S/C24H24F3N5O2S/c1-4-10-32-20(13-21(33)29-19-9-8-15(2)11-16(19)3)30-31-23(32)35-14-22(34)28-18-7-5-6-17(12-18)24(25,26)27/h4-9,11-12H,1,10,13-14H2,2-3H3,(H,28,34)(H,29,33)
InChIKey	NTYYZIYNZGQINF-UHFFFAOYSA-N
XLogP	5.01
TPSA	88.91 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?

The IUPAC name of N-(2,4-dimethylphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide (CID 4262280) is N-(2,4-dimethylphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide.

What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?

The canonical SMILES for N-(2,4-dimethylphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide is C=CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of N-(2,4-dimethylphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?

The InChIKey is NTYYZIYNZGQINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2S/c1-4-10-32-20(13-21(33)29-19-9-8-15(2)11-16(19)3)30-31-23(32)35-14-22(34)28-18-7-5-6-17(12-18)24(25,26)27/h4-9,11-12H,1,10,13-14H2,2-3H3,(H,28,34)(H,29,33).

What are the key properties of N-(2,4-dimethylphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide?

N-(2,4-dimethylphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide has a molecular weight of 503.55 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-2-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 4262280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).