1-[2-butylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C26H30N4O2S — CID 135694449

About 1-[2-butylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[2-butylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135694449) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 1-[2-butylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-butylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 135694449
• Molecular Formula: C26H30N4O2S
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.21
• IUPAC Name: 1-[2-butylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OCc3ccc(C)cc3)cc1)C(C(C)=O)=C(C)N2
• InChI: InChI=1S/C26H30N4O2S/c1-5-6-15-33-26-28-25-27-18(3)23(19(4)31)24(30(25)29-26)21-11-13-22(14-12-21)32-16-20-9-7-17(2)8-10-20/h7-14,24H,5-6,15-16H2,1-4H3,(H,27,28,29)
• InChIKey: MRKAUCLKZZNIPK-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-butylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[2-butylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135694449) is 1-[2-butylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[2-butylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[2-butylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CCCCSc1nc2n(n1)C(c1ccc(OCc3ccc(C)cc3)cc1)C(C(C)=O)=C(C)N2.

What is the InChIKey of 1-[2-butylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is MRKAUCLKZZNIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-5-6-15-33-26-28-25-27-18(3)23(19(4)31)24(30(25)29-26)21-11-13-22(14-12-21)32-16-20-9-7-17(2)8-10-20/h7-14,24H,5-6,15-16H2,1-4H3,(H,27,28,29).

What are the key properties of 1-[2-butylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

1-[2-butylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 462.62 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-butylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135694449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).