N-(5-bromo-2-pyridinyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H20BrN5OS2 — CID 19642737

About N-(5-bromo-2-pyridinyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-bromo-2-pyridinyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19642737) has the molecular formula C23H20BrN5OS2 and a molecular weight of 526.49 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-bromo-2-pyridinyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19642737
• Molecular Formula: C23H20BrN5OS2
• Molecular Weight: 526.49 g/mol
• Exact Mass: 525.03
• IUPAC Name: N-(5-bromo-2-pyridinyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(Br)cn2)nnc1-c1csc(C)c1-c1ccccc1
• InChI: InChI=1S/C23H20BrN5OS2/c1-3-11-29-22(18-13-31-15(2)21(18)16-7-5-4-6-8-16)27-28-23(29)32-14-20(30)26-19-10-9-17(24)12-25-19/h3-10,12-13H,1,11,14H2,2H3,(H,25,26,30)
• InChIKey: RKDRNHVTFKLLFG-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19642737) is N-(5-bromo-2-pyridinyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(Br)cn2)nnc1-c1csc(C)c1-c1ccccc1.

What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is RKDRNHVTFKLLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5OS2/c1-3-11-29-22(18-13-31-15(2)21(18)16-7-5-4-6-8-16)27-28-23(29)32-14-20(30)26-19-10-9-17(24)12-25-19/h3-10,12-13H,1,11,14H2,2H3,(H,25,26,30).

What are the key properties of N-(5-bromo-2-pyridinyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(5-bromo-2-pyridinyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 526.49 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-2-pyridinyl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19642737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).