2-bromo-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide

C19H16BrClN6O4S — CID 5209807

About 2-bromo-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide

2-bromo-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 5209807) has the molecular formula C19H16BrClN6O4S and a molecular weight of 539.80 g/mol. Its IUPAC name is 2-bromo-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 5209807
• Molecular Formula: C19H16BrClN6O4S
• Molecular Weight: 539.80 g/mol
• Exact Mass: 537.98
• IUPAC Name: 2-bromo-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: Cn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
• InChI: InChI=1S/C19H16BrClN6O4S/c1-26-16(9-22-18(29)12-4-2-3-5-13(12)20)24-25-19(26)32-10-17(28)23-15-8-11(27(30)31)6-7-14(15)21/h2-8H,9-10H2,1H3,(H,22,29)(H,23,28)
• InChIKey: UNLYCQUAALRDQD-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 132.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.80
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-bromo-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 5209807) is 2-bromo-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.

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

The canonical SMILES for 2-bromo-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is Cn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.

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

The InChIKey is UNLYCQUAALRDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN6O4S/c1-26-16(9-22-18(29)12-4-2-3-5-13(12)20)24-25-19(26)32-10-17(28)23-15-8-11(27(30)31)6-7-14(15)21/h2-8H,9-10H2,1H3,(H,22,29)(H,23,28).

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

2-bromo-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 539.80 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 5209807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).