2-bromo-N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide

C20H20BrN5O3S — CID 2980023

About 2-bromo-N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide

2-bromo-N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 2980023) has the molecular formula C20H20BrN5O3S and a molecular weight of 490.38 g/mol. Its IUPAC name is 2-bromo-N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 2980023
• Molecular Formula: C20H20BrN5O3S
• Molecular Weight: 490.38 g/mol
• Exact Mass: 489.05
• IUPAC Name: 2-bromo-N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C(C)NC(=O)c1ccccc1Br
• InChI: InChI=1S/C20H20BrN5O3S/c1-3-25-18(13(2)22-19(27)16-6-4-5-7-17(16)21)23-24-20(25)30-12-14-8-10-15(11-9-14)26(28)29/h4-11,13H,3,12H2,1-2H3,(H,22,27)
• InChIKey: DRZCATVQXDIGMQ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.38
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 2-bromo-N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide (CID 2980023) is 2-bromo-N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for 2-bromo-N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C(C)NC(=O)c1ccccc1Br.

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

The InChIKey is DRZCATVQXDIGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O3S/c1-3-25-18(13(2)22-19(27)16-6-4-5-7-17(16)21)23-24-20(25)30-12-14-8-10-15(11-9-14)26(28)29/h4-11,13H,3,12H2,1-2H3,(H,22,27).

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

2-bromo-N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 490.38 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[1-[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 2980023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).