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

C25H28ClN5O2S — CID 135660149

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

2-butylsulfanyl-7-(4-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660149) has the molecular formula C25H28ClN5O2S and a molecular weight of 498.05 g/mol. Its IUPAC name is 2-butylsulfanyl-7-(4-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-butylsulfanyl-7-(4-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135660149
• Molecular Formula: C25H28ClN5O2S
• Molecular Weight: 498.05 g/mol
• Exact Mass: 497.17
• IUPAC Name: 2-butylsulfanyl-7-(4-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(Cl)cc1)C(C(=O)Nc1ccccc1OCC)=C(C)N2
• InChI: InChI=1S/C25H28ClN5O2S/c1-4-6-15-34-25-29-24-27-16(3)21(22(31(24)30-25)17-11-13-18(26)14-12-17)23(32)28-19-9-7-8-10-20(19)33-5-2/h7-14,22H,4-6,15H2,1-3H3,(H,28,32)(H,27,29,30)
• InChIKey: OAMSKXYXXXKASQ-UHFFFAOYSA-N
• XLogP: 6.15
• 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	498.05
LogP ≤ 5	6.15
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-7-(4-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-butylsulfanyl-7-(4-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660149) is 2-butylsulfanyl-7-(4-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-butylsulfanyl-7-(4-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccc(Cl)cc1)C(C(=O)Nc1ccccc1OCC)=C(C)N2.

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

The InChIKey is OAMSKXYXXXKASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O2S/c1-4-6-15-34-25-29-24-27-16(3)21(22(31(24)30-25)17-11-13-18(26)14-12-17)23(32)28-19-9-7-8-10-20(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-7-(4-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

2-butylsulfanyl-7-(4-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 498.05 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-7-(4-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).