prop-2-enyl 5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C27H30N4O3S — CID 135807890

About prop-2-enyl 5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

prop-2-enyl 5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135807890) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is prop-2-enyl 5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135807890
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: prop-2-enyl 5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2nc(SCCC)nn2C1c1ccccc1OCc1ccccc1C
• InChI: InChI=1S/C27H30N4O3S/c1-5-15-33-25(32)23-19(4)28-26-29-27(35-16-6-2)30-31(26)24(23)21-13-9-10-14-22(21)34-17-20-12-8-7-11-18(20)3/h5,7-14,24H,1,6,15-17H2,2-4H3,(H,28,29,30)
• InChIKey: NPHGYLWPPQYUTB-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	5.69
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 5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135807890) is prop-2-enyl 5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl 5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCCC)nn2C1c1ccccc1OCc1ccccc1C.

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

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

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

prop-2-enyl 5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 5-methyl-7-[2-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135807890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).