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

C21H18Cl2F3N5O2S — CID 126360894

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

3,4-dichloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126360894) has the molecular formula C21H18Cl2F3N5O2S and a molecular weight of 532.38 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 126360894
• Molecular Formula: C21H18Cl2F3N5O2S
• Molecular Weight: 532.38 g/mol
• Exact Mass: 531.05
• IUPAC Name: 3,4-dichloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C
• InChI: InChI=1S/C21H18Cl2F3N5O2S/c1-11(27-19(33)12-6-7-15(22)16(23)8-12)18-29-30-20(31(18)2)34-10-17(32)28-14-5-3-4-13(9-14)21(24,25)26/h3-9,11H,10H2,1-2H3,(H,27,33)(H,28,32)/t11-/m1/s1
• InChIKey: DKNNFPYFWNFWFJ-LLVKDONJSA-N
• XLogP: 5.36
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.38
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3,4-dichloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126360894) is 3,4-dichloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for 3,4-dichloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C.

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

The InChIKey is DKNNFPYFWNFWFJ-LLVKDONJSA-N. The full InChI is InChI=1S/C21H18Cl2F3N5O2S/c1-11(27-19(33)12-6-7-15(22)16(23)8-12)18-29-30-20(31(18)2)34-10-17(32)28-14-5-3-4-13(9-14)21(24,25)26/h3-9,11H,10H2,1-2H3,(H,27,33)(H,28,32)/t11-/m1/s1.

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

3,4-dichloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 532.38 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126360894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).