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

C23H21BrN6OS — CID 1390981

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

2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 1390981) has the molecular formula C23H21BrN6OS and a molecular weight of 509.43 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
• PubChem CID: 1390981
• Molecular Formula: C23H21BrN6OS
• Molecular Weight: 509.43 g/mol
• Exact Mass: 508.07
• IUPAC Name: 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
• SMILES: CN(C)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C23H21BrN6OS/c1-29(2)19-11-7-18(8-12-19)26-21(31)15-32-23-28-27-22(16-4-3-13-25-14-16)30(23)20-9-5-17(24)6-10-20/h3-14H,15H2,1-2H3,(H,26,31)
• InChIKey: JMDARKHUGJZXCR-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.43
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide (CID 1390981) is 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide.

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

The canonical SMILES for 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide is CN(C)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)cc1.

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

The InChIKey is JMDARKHUGJZXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN6OS/c1-29(2)19-11-7-18(8-12-19)26-21(31)15-32-23-28-27-22(16-4-3-13-25-14-16)30(23)20-9-5-17(24)6-10-20/h3-14H,15H2,1-2H3,(H,26,31).

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

2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 509.43 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 1390981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).