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

C17H18N4O5S — CID 134066240

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

ethyl 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate (PubChem CID 134066240) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is ethyl 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
• PubChem CID: 134066240
• Molecular Formula: C17H18N4O5S
• Molecular Weight: 390.42 g/mol
• Exact Mass: 390.10
• IUPAC Name: ethyl 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate
• SMILES: C=CCn1c(SC(C(C)=O)C(=O)OCC)nnc1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C17H18N4O5S/c1-4-10-20-15(12-6-8-13(9-7-12)21(24)25)18-19-17(20)27-14(11(3)22)16(23)26-5-2/h4,6-9,14H,1,5,10H2,2-3H3
• InChIKey: OOUVTGYCOFCSTN-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 117.22 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.42
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 ethyl 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate?

The IUPAC name of ethyl 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate (CID 134066240) is ethyl 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate.

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

The canonical SMILES for ethyl 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate is C=CCn1c(SC(C(C)=O)C(=O)OCC)nnc1-c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is OOUVTGYCOFCSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-4-10-20-15(12-6-8-13(9-7-12)21(24)25)18-19-17(20)27-14(11(3)22)16(23)26-5-2/h4,6-9,14H,1,5,10H2,2-3H3.

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

ethyl 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate has a molecular weight of 390.42 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-(4-nitrophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 134066240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).