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

C22H19Cl3F3N5O2S — CID 126368749

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

3,4-dichloro-N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126368749) has the molecular formula C22H19Cl3F3N5O2S and a molecular weight of 580.85 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 126368749
• Molecular Formula: C22H19Cl3F3N5O2S
• Molecular Weight: 580.85 g/mol
• Exact Mass: 579.03
• IUPAC Name: 3,4-dichloro-N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H19Cl3F3N5O2S/c1-3-33-19(11(2)29-20(35)12-4-6-14(23)16(25)8-12)31-32-21(33)36-10-18(34)30-17-9-13(22(26,27)28)5-7-15(17)24/h4-9,11H,3,10H2,1-2H3,(H,29,35)(H,30,34)/t11-/m1/s1
• InChIKey: VTMSHCDALJIURI-LLVKDONJSA-N
• XLogP: 6.50
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.85
LogP ≤ 5	6.50
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-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126368749) is 3,4-dichloro-N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for 3,4-dichloro-N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is VTMSHCDALJIURI-LLVKDONJSA-N. The full InChI is InChI=1S/C22H19Cl3F3N5O2S/c1-3-33-19(11(2)29-20(35)12-4-6-14(23)16(25)8-12)31-32-21(33)36-10-18(34)30-17-9-13(22(26,27)28)5-7-15(17)24/h4-9,11H,3,10H2,1-2H3,(H,29,35)(H,30,34)/t11-/m1/s1.

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

3,4-dichloro-N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 580.85 g/mol, XLogP of 6.50, 8 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-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126368749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).