prop-2-enyl 7-(3-butoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C24H32N4O3S — CID 135694415

About prop-2-enyl 7-(3-butoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

prop-2-enyl 7-(3-butoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135694415) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is prop-2-enyl 7-(3-butoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 7-(3-butoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135694415
• Molecular Formula: C24H32N4O3S
• Molecular Weight: 456.61 g/mol
• Exact Mass: 456.22
• IUPAC Name: prop-2-enyl 7-(3-butoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)nn2C1c1cccc(OCCCC)c1
• InChI: InChI=1S/C24H32N4O3S/c1-5-8-14-30-19-12-10-11-18(16-19)21-20(22(29)31-13-7-3)17(4)25-23-26-24(27-28(21)23)32-15-9-6-2/h7,10-12,16,21H,3,5-6,8-9,13-15H2,1-2,4H3,(H,25,26,27)
• InChIKey: IHURPBFSXALKAP-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.61
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 prop-2-enyl 7-(3-butoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 7-(3-butoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135694415) is prop-2-enyl 7-(3-butoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl 7-(3-butoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl 7-(3-butoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)nn2C1c1cccc(OCCCC)c1.

What is the InChIKey of prop-2-enyl 7-(3-butoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is IHURPBFSXALKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-5-8-14-30-19-12-10-11-18(16-19)21-20(22(29)31-13-7-3)17(4)25-23-26-24(27-28(21)23)32-15-9-6-2/h7,10-12,16,21H,3,5-6,8-9,13-15H2,1-2,4H3,(H,25,26,27).

What are the key properties of prop-2-enyl 7-(3-butoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

prop-2-enyl 7-(3-butoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 456.61 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 7-(3-butoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135694415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).