(E)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C25H25ClF3N5O4S — CID 6147797

About (E)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 6147797) has the molecular formula C25H25ClF3N5O4S and a molecular weight of 584.02 g/mol. Its IUPAC name is (E)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
• PubChem CID: 6147797
• Molecular Formula: C25H25ClF3N5O4S
• Molecular Weight: 584.02 g/mol
• Exact Mass: 583.13
• IUPAC Name: (E)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
• SMILES: CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C25H25ClF3N5O4S/c1-4-34-21(13-30-22(35)10-6-15-5-9-19(37-2)20(11-15)38-3)32-33-24(34)39-14-23(36)31-18-12-16(25(27,28)29)7-8-17(18)26/h5-12H,4,13-14H2,1-3H3,(H,30,35)(H,31,36)/b10-6+
• InChIKey: UTHPITVUGPVHAU-UXBLZVDNSA-N
• XLogP: 5.05
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.02
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 6147797) is (E)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of (E)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

The InChIKey is UTHPITVUGPVHAU-UXBLZVDNSA-N. The full InChI is InChI=1S/C25H25ClF3N5O4S/c1-4-34-21(13-30-22(35)10-6-15-5-9-19(37-2)20(11-15)38-3)32-33-24(34)39-14-23(36)31-18-12-16(25(27,28)29)7-8-17(18)26/h5-12H,4,13-14H2,1-3H3,(H,30,35)(H,31,36)/b10-6+.

What are the key properties of (E)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

(E)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 584.02 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6147797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).