N-[(1R)-1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C23H28N4OS — CID 124549096

About N-[(1R)-1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

N-[(1R)-1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 124549096) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 124549096
• Molecular Formula: C23H28N4OS
• Molecular Weight: 408.57 g/mol
• Exact Mass: 408.20
• IUPAC Name: N-[(1R)-1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: CCn1c(SCc2ccc(C)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C
• InChI: InChI=1S/C23H28N4OS/c1-5-27-21(20(16(2)3)24-22(28)19-9-7-6-8-10-19)25-26-23(27)29-15-18-13-11-17(4)12-14-18/h6-14,16,20H,5,15H2,1-4H3,(H,24,28)/t20-/m1/s1
• InChIKey: MDOLLYKNSKPFJZ-HXUWFJFHSA-N
• XLogP: 5.03
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.57
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The IUPAC name of N-[(1R)-1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 124549096) is N-[(1R)-1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

What is the SMILES notation for N-[(1R)-1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The canonical SMILES for N-[(1R)-1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CCn1c(SCc2ccc(C)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C.

What is the InChIKey of N-[(1R)-1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The InChIKey is MDOLLYKNSKPFJZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-5-27-21(20(16(2)3)24-22(28)19-9-7-6-8-10-19)25-26-23(27)29-15-18-13-11-17(4)12-14-18/h6-14,16,20H,5,15H2,1-4H3,(H,24,28)/t20-/m1/s1.

What are the key properties of N-[(1R)-1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

N-[(1R)-1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 408.57 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 124549096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).