2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-nitrothiophen-2-yl)methylideneamino]propanamide

C23H20BrN7O3S2 — CID 71833427

About 2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-nitrothiophen-2-yl)methylideneamino]propanamide

2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-nitrothiophen-2-yl)methylideneamino]propanamide (PubChem CID 71833427) has the molecular formula C23H20BrN7O3S2 and a molecular weight of 586.50 g/mol. Its IUPAC name is 2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-nitrothiophen-2-yl)methylideneamino]propanamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-nitrothiophen-2-yl)methylideneamino]propanamide
• PubChem CID: 71833427
• Molecular Formula: C23H20BrN7O3S2
• Molecular Weight: 586.50 g/mol
• Exact Mass: 585.03
• IUPAC Name: 2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-nitrothiophen-2-yl)methylideneamino]propanamide
• SMILES: CC(Sc1nnc(CNc2ccc(Br)cc2)n1-c1ccccc1)C(=O)NN=Cc1ccc([N+](=O)[O-])s1
• InChI: InChI=1S/C23H20BrN7O3S2/c1-15(22(32)28-26-13-19-11-12-21(36-19)31(33)34)35-23-29-27-20(30(23)18-5-3-2-4-6-18)14-25-17-9-7-16(24)8-10-17/h2-13,15,25H,14H2,1H3,(H,28,32)
• InChIKey: WSSDRPHPZQWYDX-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 127.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.50
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-nitrothiophen-2-yl)methylideneamino]propanamide?

The IUPAC name of 2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-nitrothiophen-2-yl)methylideneamino]propanamide (CID 71833427) is 2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-nitrothiophen-2-yl)methylideneamino]propanamide.

What is the SMILES notation for 2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-nitrothiophen-2-yl)methylideneamino]propanamide?

The canonical SMILES for 2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-nitrothiophen-2-yl)methylideneamino]propanamide is CC(Sc1nnc(CNc2ccc(Br)cc2)n1-c1ccccc1)C(=O)NN=Cc1ccc([N+](=O)[O-])s1.

What is the InChIKey of 2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-nitrothiophen-2-yl)methylideneamino]propanamide?

The InChIKey is WSSDRPHPZQWYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN7O3S2/c1-15(22(32)28-26-13-19-11-12-21(36-19)31(33)34)35-23-29-27-20(30(23)18-5-3-2-4-6-18)14-25-17-9-7-16(24)8-10-17/h2-13,15,25H,14H2,1H3,(H,28,32).

What are the key properties of 2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-nitrothiophen-2-yl)methylideneamino]propanamide?

2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-nitrothiophen-2-yl)methylideneamino]propanamide has a molecular weight of 586.50 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-nitrothiophen-2-yl)methylideneamino]propanamide is sourced from PubChem (CID 71833427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).