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

C22H20ClN5O2S — CID 41019809

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

4-chloro-N-[(1R)-1-[5-[2-(4-cyanophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 41019809) has the molecular formula C22H20ClN5O2S and a molecular weight of 453.96 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-1-[5-[2-(4-cyanophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(1R)-1-[5-[2-(4-cyanophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 41019809
• Molecular Formula: C22H20ClN5O2S
• Molecular Weight: 453.96 g/mol
• Exact Mass: 453.10
• IUPAC Name: 4-chloro-N-[(1R)-1-[5-[2-(4-cyanophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H20ClN5O2S/c1-3-28-20(14(2)25-21(30)17-8-10-18(23)11-9-17)26-27-22(28)31-13-19(29)16-6-4-15(12-24)5-7-16/h4-11,14H,3,13H2,1-2H3,(H,25,30)/t14-/m1/s1
• InChIKey: RSWHORSISVBVLK-CQSZACIVSA-N
• XLogP: 4.29
• TPSA: 100.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.96
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R)-1-[5-[2-(4-cyanophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 4-chloro-N-[(1R)-1-[5-[2-(4-cyanophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 41019809) is 4-chloro-N-[(1R)-1-[5-[2-(4-cyanophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for 4-chloro-N-[(1R)-1-[5-[2-(4-cyanophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1.

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

The InChIKey is RSWHORSISVBVLK-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20ClN5O2S/c1-3-28-20(14(2)25-21(30)17-8-10-18(23)11-9-17)26-27-22(28)31-13-19(29)16-6-4-15(12-24)5-7-16/h4-11,14H,3,13H2,1-2H3,(H,25,30)/t14-/m1/s1.

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

4-chloro-N-[(1R)-1-[5-[2-(4-cyanophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 453.96 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(1R)-1-[5-[2-(4-cyanophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 41019809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).