N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C26H19BrN6O2S — CID 4088796

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

N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4088796) has the molecular formula C26H19BrN6O2S and a molecular weight of 559.45 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• PubChem CID: 4088796
• Molecular Formula: C26H19BrN6O2S
• Molecular Weight: 559.45 g/mol
• Exact Mass: 558.05
• IUPAC Name: N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)NN=Cc1ccc(-c2ccc(Br)cc2)o1
• InChI: InChI=1S/C26H19BrN6O2S/c27-20-8-6-18(7-9-20)23-11-10-22(35-23)16-29-30-24(34)17-36-26-32-31-25(19-12-14-28-15-13-19)33(26)21-4-2-1-3-5-21/h1-16H,17H2,(H,30,34)
• InChIKey: JNOIEAHIVAETAO-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 98.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.45
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?

The IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4088796) is N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)NN=Cc1ccc(-c2ccc(Br)cc2)o1.

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

The InChIKey is JNOIEAHIVAETAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN6O2S/c27-20-8-6-18(7-9-20)23-11-10-22(35-23)16-29-30-24(34)17-36-26-32-31-25(19-12-14-28-15-13-19)33(26)21-4-2-1-3-5-21/h1-16H,17H2,(H,30,34).

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

N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 559.45 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4088796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).