3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C24H24Cl2F3N5O2S — CID 126360963

About 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126360963) has the molecular formula C24H24Cl2F3N5O2S and a molecular weight of 574.46 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 126360963
• Molecular Formula: C24H24Cl2F3N5O2S
• Molecular Weight: 574.46 g/mol
• Exact Mass: 573.10
• IUPAC Name: 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C
• InChI: InChI=1S/C24H24Cl2F3N5O2S/c1-4-34-21(20(13(2)3)31-22(36)14-8-9-17(25)18(26)10-14)32-33-23(34)37-12-19(35)30-16-7-5-6-15(11-16)24(27,28)29/h5-11,13,20H,4,12H2,1-3H3,(H,30,35)(H,31,36)/t20-/m0/s1
• InChIKey: DEVLMSLHHUCQSE-FQEVSTJZSA-N
• XLogP: 6.48
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.46
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 126360963) is 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C.

What is the InChIKey of 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The InChIKey is DEVLMSLHHUCQSE-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24Cl2F3N5O2S/c1-4-34-21(20(13(2)3)31-22(36)14-8-9-17(25)18(26)10-14)32-33-23(34)37-12-19(35)30-16-7-5-6-15(11-16)24(27,28)29/h5-11,13,20H,4,12H2,1-3H3,(H,30,35)(H,31,36)/t20-/m0/s1.

What are the key properties of 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 574.46 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126360963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).