prop-2-enyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C19H19N5O6S — CID 135587513

About prop-2-enyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

prop-2-enyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135587513) has the molecular formula C19H19N5O6S and a molecular weight of 445.46 g/mol. Its IUPAC name is prop-2-enyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135587513
• Molecular Formula: C19H19N5O6S
• Molecular Weight: 445.46 g/mol
• Exact Mass: 445.11
• IUPAC Name: prop-2-enyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C19H19N5O6S/c1-4-9-30-17(26)15-11(2)20-18-21-19(31-10-14(25)29-3)22-23(18)16(15)12-5-7-13(8-6-12)24(27)28/h4-8,16H,1,9-10H2,2-3H3,(H,20,21,22)
• InChIKey: GJDKXIJEUZKTKX-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 138.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.46
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 prop-2-enyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135587513) is prop-2-enyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCC(=O)OC)nn2C1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of prop-2-enyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is GJDKXIJEUZKTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O6S/c1-4-9-30-17(26)15-11(2)20-18-21-19(31-10-14(25)29-3)22-23(18)16(15)12-5-7-13(8-6-12)24(27)28/h4-8,16H,1,9-10H2,2-3H3,(H,20,21,22).

What are the key properties of prop-2-enyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

prop-2-enyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 445.46 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-(2-methoxy-2-oxoethyl)sulfanyl-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135587513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).