1-(3-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C19H16N4O3S — CID 2227027

About 1-(3-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(3-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2227027) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(3-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 2227027
• Molecular Formula: C19H16N4O3S
• Molecular Weight: 380.43 g/mol
• Exact Mass: 380.09
• IUPAC Name: 1-(3-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: C=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1
• InChI: InChI=1S/C19H16N4O3S/c1-2-11-22-18(14-7-4-3-5-8-14)20-21-19(22)27-13-17(24)15-9-6-10-16(12-15)23(25)26/h2-10,12H,1,11,13H2
• InChIKey: FILIRCWOECIQMN-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 90.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.43
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-(3-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2227027) is 1-(3-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(3-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(3-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is C=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1.

What is the InChIKey of 1-(3-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is FILIRCWOECIQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-2-11-22-18(14-7-4-3-5-8-14)20-21-19(22)27-13-17(24)15-9-6-10-16(12-15)23(25)26/h2-10,12H,1,11,13H2.

What are the key properties of 1-(3-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-(3-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 380.43 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2227027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).