N-[(3-bromophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C28H23BrN6OS — CID 5153659

About N-[(3-bromophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(3-bromophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5153659) has the molecular formula C28H23BrN6OS and a molecular weight of 571.50 g/mol. Its IUPAC name is N-[(3-bromophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 5153659
• Molecular Formula: C28H23BrN6OS
• Molecular Weight: 571.50 g/mol
• Exact Mass: 570.08
• IUPAC Name: N-[(3-bromophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(CNc2cccc3ccccc23)n1-c1ccccc1)NN=Cc1cccc(Br)c1
• InChI: InChI=1S/C28H23BrN6OS/c29-22-11-6-8-20(16-22)17-31-33-27(36)19-37-28-34-32-26(35(28)23-12-2-1-3-13-23)18-30-25-15-7-10-21-9-4-5-14-24(21)25/h1-17,30H,18-19H2,(H,33,36)
• InChIKey: YYLBERWRYNIRJE-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 84.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.50
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(3-bromophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 5153659) is N-[(3-bromophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(3-bromophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(3-bromophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(CNc2cccc3ccccc23)n1-c1ccccc1)NN=Cc1cccc(Br)c1.

What is the InChIKey of N-[(3-bromophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is YYLBERWRYNIRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN6OS/c29-22-11-6-8-20(16-22)17-31-33-27(36)19-37-28-34-32-26(35(28)23-12-2-1-3-13-23)18-30-25-15-7-10-21-9-4-5-14-24(21)25/h1-17,30H,18-19H2,(H,33,36).

What are the key properties of N-[(3-bromophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(3-bromophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 571.50 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromophenyl)methylideneamino]-2-[[5-[(naphthalen-1-ylamino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5153659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).