1-(4-bromophenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one

C20H19BrN4OS — CID 112784279

About 1-(4-bromophenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one

1-(4-bromophenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one (PubChem CID 112784279) has the molecular formula C20H19BrN4OS and a molecular weight of 443.37 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
• PubChem CID: 112784279
• Molecular Formula: C20H19BrN4OS
• Molecular Weight: 443.37 g/mol
• Exact Mass: 442.05
• IUPAC Name: 1-(4-bromophenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one
• SMILES: C=CCn1c(SCCCC(=O)c2ccc(Br)cc2)nnc1-c1ccncc1
• InChI: InChI=1S/C20H19BrN4OS/c1-2-13-25-19(16-9-11-22-12-10-16)23-24-20(25)27-14-3-4-18(26)15-5-7-17(21)8-6-15/h2,5-12H,1,3-4,13-14H2
• InChIKey: CAPCULYHPPNOKH-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 60.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.37
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?

The IUPAC name of 1-(4-bromophenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one (CID 112784279) is 1-(4-bromophenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one.

What is the SMILES notation for 1-(4-bromophenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?

The canonical SMILES for 1-(4-bromophenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one is C=CCn1c(SCCCC(=O)c2ccc(Br)cc2)nnc1-c1ccncc1.

What is the InChIKey of 1-(4-bromophenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?

The InChIKey is CAPCULYHPPNOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4OS/c1-2-13-25-19(16-9-11-22-12-10-16)23-24-20(25)27-14-3-4-18(26)15-5-7-17(21)8-6-15/h2,5-12H,1,3-4,13-14H2.

What are the key properties of 1-(4-bromophenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one?

1-(4-bromophenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one has a molecular weight of 443.37 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one is sourced from PubChem (CID 112784279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).