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

C27H30N4O3S — CID 135792936

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

prop-2-enyl 2-benzylsulfanyl-7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135792936) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is prop-2-enyl 2-benzylsulfanyl-7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-benzylsulfanyl-7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135792936
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: prop-2-enyl 2-benzylsulfanyl-7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(OCCCC)cc1
• InChI: InChI=1S/C27H30N4O3S/c1-4-6-17-33-22-14-12-21(13-15-22)24-23(25(32)34-16-5-2)19(3)28-26-29-27(30-31(24)26)35-18-20-10-8-7-9-11-20/h5,7-15,24H,2,4,6,16-18H2,1,3H3,(H,28,29,30)
• InChIKey: FHCLTGXWTKGZSO-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	5.77
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 2-benzylsulfanyl-7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 2-benzylsulfanyl-7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135792936) is prop-2-enyl 2-benzylsulfanyl-7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-benzylsulfanyl-7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(OCCCC)cc1.

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

The InChIKey is FHCLTGXWTKGZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-4-6-17-33-22-14-12-21(13-15-22)24-23(25(32)34-16-5-2)19(3)28-26-29-27(30-31(24)26)35-18-20-10-8-7-9-11-20/h5,7-15,24H,2,4,6,16-18H2,1,3H3,(H,28,29,30).

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

prop-2-enyl 2-benzylsulfanyl-7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-benzylsulfanyl-7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135792936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).