butyl 2-butylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C29H36N4O3S — CID 135694717

About butyl 2-butylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

butyl 2-butylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135694717) has the molecular formula C29H36N4O3S and a molecular weight of 520.70 g/mol. Its IUPAC name is butyl 2-butylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: butyl 2-butylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135694717
• Molecular Formula: C29H36N4O3S
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.25
• IUPAC Name: butyl 2-butylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)Nc2nc(SCCCC)nn2C1c1cccc(OCc2ccc(C)cc2)c1
• InChI: InChI=1S/C29H36N4O3S/c1-5-7-16-35-27(34)25-21(4)30-28-31-29(37-17-8-6-2)32-33(28)26(25)23-10-9-11-24(18-23)36-19-22-14-12-20(3)13-15-22/h9-15,18,26H,5-8,16-17,19H2,1-4H3,(H,30,31,32)
• InChIKey: CXYDMOGURBUVGE-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 2-butylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of butyl 2-butylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135694717) is butyl 2-butylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for butyl 2-butylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for butyl 2-butylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2nc(SCCCC)nn2C1c1cccc(OCc2ccc(C)cc2)c1.

What is the InChIKey of butyl 2-butylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is CXYDMOGURBUVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3S/c1-5-7-16-35-27(34)25-21(4)30-28-31-29(37-17-8-6-2)32-33(28)26(25)23-10-9-11-24(18-23)36-19-22-14-12-20(3)13-15-22/h9-15,18,26H,5-8,16-17,19H2,1-4H3,(H,30,31,32).

What are the key properties of butyl 2-butylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

butyl 2-butylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 520.70 g/mol, XLogP of 6.69, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-butylsulfanyl-5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135694717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).