2-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

C27H34ClN5O2S — CID 126346817

About 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

2-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (PubChem CID 126346817) has the molecular formula C27H34ClN5O2S and a molecular weight of 528.12 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
• PubChem CID: 126346817
• Molecular Formula: C27H34ClN5O2S
• Molecular Weight: 528.12 g/mol
• Exact Mass: 527.21
• IUPAC Name: 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
• SMILES: CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C27H34ClN5O2S/c1-7-33-25(22(12-16(2)3)29-26(35)20-10-8-9-11-21(20)28)31-32-27(33)36-15-23(34)30-24-18(5)13-17(4)14-19(24)6/h8-11,13-14,16,22H,7,12,15H2,1-6H3,(H,29,35)(H,30,34)/t22-/m1/s1
• InChIKey: AIZZTXSSHPTXDT-JOCHJYFZSA-N
• XLogP: 6.12
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.12
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

The IUPAC name of 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (CID 126346817) is 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

What is the SMILES notation for 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

The canonical SMILES for 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl.

What is the InChIKey of 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

The InChIKey is AIZZTXSSHPTXDT-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H34ClN5O2S/c1-7-33-25(22(12-16(2)3)29-26(35)20-10-8-9-11-21(20)28)31-32-27(33)36-15-23(34)30-24-18(5)13-17(4)14-19(24)6/h8-11,13-14,16,22H,7,12,15H2,1-6H3,(H,29,35)(H,30,34)/t22-/m1/s1.

What are the key properties of 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

2-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide has a molecular weight of 528.12 g/mol, XLogP of 6.12, 10 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-[4-ethyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 126346817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).