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

C25H27Cl2N5O2S — CID 135662901

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

2-butylsulfanyl-7-(2,4-dichlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662901) has the molecular formula C25H27Cl2N5O2S and a molecular weight of 532.50 g/mol. Its IUPAC name is 2-butylsulfanyl-7-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135662901
• Molecular Formula: C25H27Cl2N5O2S
• Molecular Weight: 532.50 g/mol
• Exact Mass: 531.13
• IUPAC Name: 2-butylsulfanyl-7-(2,4-dichlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(Cl)cc1Cl)C(C(=O)Nc1ccccc1OCC)=C(C)N2
• InChI: InChI=1S/C25H27Cl2N5O2S/c1-4-6-13-35-25-30-24-28-15(3)21(23(33)29-19-9-7-8-10-20(19)34-5-2)22(32(24)31-25)17-12-11-16(26)14-18(17)27/h7-12,14,22H,4-6,13H2,1-3H3,(H,29,33)(H,28,30,31)
• InChIKey: GIXFGJMJRNDFFO-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	6.80
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-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662901) is 2-butylsulfanyl-7-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccc(Cl)cc1Cl)C(C(=O)Nc1ccccc1OCC)=C(C)N2.

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

The InChIKey is GIXFGJMJRNDFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O2S/c1-4-6-13-35-25-30-24-28-15(3)21(23(33)29-19-9-7-8-10-20(19)34-5-2)22(32(24)31-25)17-12-11-16(26)14-18(17)27/h7-12,14,22H,4-6,13H2,1-3H3,(H,29,33)(H,28,30,31).

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

2-butylsulfanyl-7-(2,4-dichlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 532.50 g/mol, XLogP of 6.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-7-(2,4-dichlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135662901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).