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

C25H27FN4O3S — CID 135694522

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

methyl 2-butylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135694522) has the molecular formula C25H27FN4O3S and a molecular weight of 482.58 g/mol. Its IUPAC name is methyl 2-butylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-butylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135694522
• Molecular Formula: C25H27FN4O3S
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.18
• IUPAC Name: methyl 2-butylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OCc3ccccc3F)cc1)C(C(=O)OC)=C(C)N2
• InChI: InChI=1S/C25H27FN4O3S/c1-4-5-14-34-25-28-24-27-16(2)21(23(31)32-3)22(30(24)29-25)17-10-12-19(13-11-17)33-15-18-8-6-7-9-20(18)26/h6-13,22H,4-5,14-15H2,1-3H3,(H,27,28,29)
• InChIKey: OAKXTMIASCBNDH-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	5.35
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 methyl 2-butylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 2-butylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135694522) is methyl 2-butylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 2-butylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCSc1nc2n(n1)C(c1ccc(OCc3ccccc3F)cc1)C(C(=O)OC)=C(C)N2.

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

The InChIKey is OAKXTMIASCBNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3S/c1-4-5-14-34-25-28-24-27-16(2)21(23(31)32-3)22(30(24)29-25)17-10-12-19(13-11-17)33-15-18-8-6-7-9-20(18)26/h6-13,22H,4-5,14-15H2,1-3H3,(H,27,28,29).

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

methyl 2-butylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-butylsulfanyl-7-[4-[(2-fluorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135694522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).