prop-2-enyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C25H26N4O3S — CID 135695812

About prop-2-enyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

prop-2-enyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695812) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is prop-2-enyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695812
• Molecular Formula: C25H26N4O3S
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.17
• IUPAC Name: prop-2-enyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccccc1OCc1ccccc1
• InChI: InChI=1S/C25H26N4O3S/c1-4-15-31-23(30)21-17(3)26-24-27-25(33-5-2)28-29(24)22(21)19-13-9-10-14-20(19)32-16-18-11-7-6-8-12-18/h4,6-14,22H,1,5,15-16H2,2-3H3,(H,26,27,28)
• InChIKey: QQDMGCBAVNNNJJ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695812) is prop-2-enyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccccc1OCc1ccccc1.

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

The InChIKey is QQDMGCBAVNNNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-4-15-31-23(30)21-17(3)26-24-27-25(33-5-2)28-29(24)22(21)19-13-9-10-14-20(19)32-16-18-11-7-6-8-12-18/h4,6-14,22H,1,5,15-16H2,2-3H3,(H,26,27,28).

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

prop-2-enyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 462.58 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-ethylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).