N-[1-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide

C23H26BrN5O2S — CID 5141359

About N-[1-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide

N-[1-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide (PubChem CID 5141359) has the molecular formula C23H26BrN5O2S and a molecular weight of 516.47 g/mol. Its IUPAC name is N-[1-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
• PubChem CID: 5141359
• Molecular Formula: C23H26BrN5O2S
• Molecular Weight: 516.47 g/mol
• Exact Mass: 515.10
• IUPAC Name: N-[1-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
• SMILES: Cc1cc(Br)cc(C)c1NC(=O)CSc1n[nH]c(C(NC(=O)c2ccccc2)C(C)C)n1
• InChI: InChI=1S/C23H26BrN5O2S/c1-13(2)19(26-22(31)16-8-6-5-7-9-16)21-27-23(29-28-21)32-12-18(30)25-20-14(3)10-17(24)11-15(20)4/h5-11,13,19H,12H2,1-4H3,(H,25,30)(H,26,31)(H,27,28,29)
• InChIKey: HUTJGDYRTNKCQK-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide?

The IUPAC name of N-[1-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide (CID 5141359) is N-[1-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide.

What is the SMILES notation for N-[1-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide?

The canonical SMILES for N-[1-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide is Cc1cc(Br)cc(C)c1NC(=O)CSc1n[nH]c(C(NC(=O)c2ccccc2)C(C)C)n1.

What is the InChIKey of N-[1-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide?

The InChIKey is HUTJGDYRTNKCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN5O2S/c1-13(2)19(26-22(31)16-8-6-5-7-9-16)21-27-23(29-28-21)32-12-18(30)25-20-14(3)10-17(24)11-15(20)4/h5-11,13,19H,12H2,1-4H3,(H,25,30)(H,26,31)(H,27,28,29).

What are the key properties of N-[1-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide?

N-[1-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide has a molecular weight of 516.47 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 5141359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).