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

C31H38N4O3S — CID 135694876

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

prop-2-enyl 7-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135694876) has the molecular formula C31H38N4O3S and a molecular weight of 546.74 g/mol. Its IUPAC name is prop-2-enyl 7-[2-[(4-tert-butylphenyl)methoxy]phenyl]-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-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135694876
• Molecular Formula: C31H38N4O3S
• Molecular Weight: 546.74 g/mol
• Exact Mass: 546.27
• IUPAC Name: prop-2-enyl 7-[2-[(4-tert-butylphenyl)methoxy]phenyl]-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)nn2C1c1ccccc1OCc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C31H38N4O3S/c1-7-9-19-39-30-33-29-32-21(3)26(28(36)37-18-8-2)27(35(29)34-30)24-12-10-11-13-25(24)38-20-22-14-16-23(17-15-22)31(4,5)6/h8,10-17,27H,2,7,9,18-20H2,1,3-6H3,(H,32,33,34)
• InChIKey: LRIWNNBXQMXSIY-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.74
LogP ≤ 5	7.06
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-[2-[(4-tert-butylphenyl)methoxy]phenyl]-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-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135694876) is prop-2-enyl 7-[2-[(4-tert-butylphenyl)methoxy]phenyl]-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-[2-[(4-tert-butylphenyl)methoxy]phenyl]-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-[2-[(4-tert-butylphenyl)methoxy]phenyl]-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)nn2C1c1ccccc1OCc1ccc(C(C)(C)C)cc1.

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

The InChIKey is LRIWNNBXQMXSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3S/c1-7-9-19-39-30-33-29-32-21(3)26(28(36)37-18-8-2)27(35(29)34-30)24-12-10-11-13-25(24)38-20-22-14-16-23(17-15-22)31(4,5)6/h8,10-17,27H,2,7,9,18-20H2,1,3-6H3,(H,32,33,34).

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

prop-2-enyl 7-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 546.74 g/mol, XLogP of 7.06, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 7-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135694876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).