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

C25H26Cl2N4O2S — CID 135694700

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

1-[2-butylsulfanyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135694700) has the molecular formula C25H26Cl2N4O2S and a molecular weight of 517.48 g/mol. Its IUPAC name is 1-[2-butylsulfanyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-butylsulfanyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 135694700
• Molecular Formula: C25H26Cl2N4O2S
• Molecular Weight: 517.48 g/mol
• Exact Mass: 516.12
• IUPAC Name: 1-[2-butylsulfanyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OCc3ccc(Cl)cc3Cl)cc1)C(C(C)=O)=C(C)N2
• InChI: InChI=1S/C25H26Cl2N4O2S/c1-4-5-12-34-25-29-24-28-15(2)22(16(3)32)23(31(24)30-25)17-7-10-20(11-8-17)33-14-18-6-9-19(26)13-21(18)27/h6-11,13,23H,4-5,12,14H2,1-3H3,(H,28,29,30)
• InChIKey: XOTHZYRLEGJCKU-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.48
LogP ≤ 5	6.93
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-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[2-butylsulfanyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135694700) is 1-[2-butylsulfanyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

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

The canonical SMILES for 1-[2-butylsulfanyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CCCCSc1nc2n(n1)C(c1ccc(OCc3ccc(Cl)cc3Cl)cc1)C(C(C)=O)=C(C)N2.

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

The InChIKey is XOTHZYRLEGJCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O2S/c1-4-5-12-34-25-29-24-28-15(2)22(16(3)32)23(31(24)30-25)17-7-10-20(11-8-17)33-14-18-6-9-19(26)13-21(18)27/h6-11,13,23H,4-5,12,14H2,1-3H3,(H,28,29,30).

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

1-[2-butylsulfanyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 517.48 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-butylsulfanyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135694700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).