2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C25H28FN5O2S — CID 135660309

About 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660309) has the molecular formula C25H28FN5O2S and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135660309
• Molecular Formula: C25H28FN5O2S
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.19
• IUPAC Name: 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1ccccc1F)C(C(=O)Nc1ccccc1OCC)=C(C)N2
• InChI: InChI=1S/C25H28FN5O2S/c1-4-6-15-34-25-29-24-27-16(3)21(22(31(24)30-25)17-11-7-8-12-18(17)26)23(32)28-19-13-9-10-14-20(19)33-5-2/h7-14,22H,4-6,15H2,1-3H3,(H,28,32)(H,27,29,30)
• InChIKey: SSFIGTYTMUNZJA-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
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 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660309) is 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccccc1F)C(C(=O)Nc1ccccc1OCC)=C(C)N2.

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

The InChIKey is SSFIGTYTMUNZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2S/c1-4-6-15-34-25-29-24-27-16(3)21(22(31(24)30-25)17-11-7-8-12-18(17)26)23(32)28-19-13-9-10-14-20(19)33-5-2/h7-14,22H,4-6,15H2,1-3H3,(H,28,32)(H,27,29,30).

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

2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).