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

C21H20Cl3N5O2S — CID 126371580

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

2-chloro-N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126371580) has the molecular formula C21H20Cl3N5O2S and a molecular weight of 512.85 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 126371580
• Molecular Formula: C21H20Cl3N5O2S
• Molecular Weight: 512.85 g/mol
• Exact Mass: 511.04
• IUPAC Name: 2-chloro-N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C21H20Cl3N5O2S/c1-3-29-19(12(2)25-20(31)14-6-4-5-7-15(14)22)27-28-21(29)32-11-18(30)26-13-8-9-16(23)17(24)10-13/h4-10,12H,3,11H2,1-2H3,(H,25,31)(H,26,30)/t12-/m1/s1
• InChIKey: XILKFBSZHBPABO-GFCCVEGCSA-N
• XLogP: 5.48
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.85
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126371580) is 2-chloro-N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for 2-chloro-N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl.

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

The InChIKey is XILKFBSZHBPABO-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20Cl3N5O2S/c1-3-29-19(12(2)25-20(31)14-6-4-5-7-15(14)22)27-28-21(29)32-11-18(30)26-13-8-9-16(23)17(24)10-13/h4-10,12H,3,11H2,1-2H3,(H,25,31)(H,26,30)/t12-/m1/s1.

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

2-chloro-N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 512.85 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(1R)-1-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126371580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).