2-butylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C24H27N5O2S — CID 135659989

About 2-butylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-butylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135659989) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-butylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-butylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135659989
• Molecular Formula: C24H27N5O2S
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.19
• IUPAC Name: 2-butylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(O)cc1)C(C(=O)Nc1cccc(C)c1)=C(C)N2
• InChI: InChI=1S/C24H27N5O2S/c1-4-5-13-32-24-27-23-25-16(3)20(22(31)26-18-8-6-7-15(2)14-18)21(29(23)28-24)17-9-11-19(30)12-10-17/h6-12,14,21,30H,4-5,13H2,1-3H3,(H,26,31)(H,25,27,28)
• InChIKey: SBOAZOLKJGTOGI-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
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-7-(4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-butylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135659989) is 2-butylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-butylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-butylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccc(O)cc1)C(C(=O)Nc1cccc(C)c1)=C(C)N2.

What is the InChIKey of 2-butylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is SBOAZOLKJGTOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-4-5-13-32-24-27-23-25-16(3)20(22(31)26-18-8-6-7-15(2)14-18)21(29(23)28-24)17-9-11-19(30)12-10-17/h6-12,14,21,30H,4-5,13H2,1-3H3,(H,26,31)(H,25,27,28).

What are the key properties of 2-butylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

2-butylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135659989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).