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

C22H21ClF3N5O2S — CID 126361118

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

4-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126361118) has the molecular formula C22H21ClF3N5O2S and a molecular weight of 511.96 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 126361118
• Molecular Formula: C22H21ClF3N5O2S
• Molecular Weight: 511.96 g/mol
• Exact Mass: 511.11
• IUPAC Name: 4-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H21ClF3N5O2S/c1-3-31-19(13(2)27-20(33)14-7-9-16(23)10-8-14)29-30-21(31)34-12-18(32)28-17-6-4-5-15(11-17)22(24,25)26/h4-11,13H,3,12H2,1-2H3,(H,27,33)(H,28,32)/t13-/m0/s1
• InChIKey: KTUOKZSTXJOMBJ-ZDUSSCGKSA-N
• XLogP: 5.19
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.96
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126361118) is 4-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for 4-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1.

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

The InChIKey is KTUOKZSTXJOMBJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21ClF3N5O2S/c1-3-31-19(13(2)27-20(33)14-7-9-16(23)10-8-14)29-30-21(31)34-12-18(32)28-17-6-4-5-15(11-17)22(24,25)26/h4-11,13H,3,12H2,1-2H3,(H,27,33)(H,28,32)/t13-/m0/s1.

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

4-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 511.96 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126361118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).