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

C30H36N4O3S — CID 135807860

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

prop-2-enyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135807860) has the molecular formula C30H36N4O3S and a molecular weight of 532.71 g/mol. Its IUPAC name is prop-2-enyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135807860
• Molecular Formula: C30H36N4O3S
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.25
• IUPAC Name: prop-2-enyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)Nc2nc(SCCC)nn2C1c1ccc(OCc2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C30H36N4O3S/c1-7-17-36-27(35)25-20(3)31-28-32-29(38-18-8-2)33-34(28)26(25)22-11-15-24(16-12-22)37-19-21-9-13-23(14-10-21)30(4,5)6/h7,9-16,26H,1,8,17-19H2,2-6H3,(H,31,32,33)
• InChIKey: ZIEHKNVDWLOZOJ-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	6.67
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 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135807860) is prop-2-enyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCCC)nn2C1c1ccc(OCc2ccc(C(C)(C)C)cc2)cc1.

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

The InChIKey is ZIEHKNVDWLOZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3S/c1-7-17-36-27(35)25-20(3)31-28-32-29(38-18-8-2)33-34(28)26(25)22-11-15-24(16-12-22)37-19-21-9-13-23(14-10-21)30(4,5)6/h7,9-16,26H,1,8,17-19H2,2-6H3,(H,31,32,33).

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

prop-2-enyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 532.71 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135807860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).