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

C28H35N5OS — CID 135660191

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

2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660191) has the molecular formula C28H35N5OS and a molecular weight of 489.69 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135660191
• Molecular Formula: C28H35N5OS
• Molecular Weight: 489.69 g/mol
• Exact Mass: 489.26
• IUPAC Name: 2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(C(C)C)cc1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
• InChI: InChI=1S/C28H35N5OS/c1-7-8-16-35-28-31-27-29-20(6)24(26(34)30-23-11-9-10-18(4)19(23)5)25(33(27)32-28)22-14-12-21(13-15-22)17(2)3/h9-15,17,25H,7-8,16H2,1-6H3,(H,30,34)(H,29,31,32)
• InChIKey: ZGXDWUQIDAKJMW-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.69
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2,3-dimethylphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660191) is 2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccc(C(C)C)cc1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2.

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

The InChIKey is ZGXDWUQIDAKJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5OS/c1-7-8-16-35-28-31-27-29-20(6)24(26(34)30-23-11-9-10-18(4)19(23)5)25(33(27)32-28)22-14-12-21(13-15-22)17(2)3/h9-15,17,25H,7-8,16H2,1-6H3,(H,30,34)(H,29,31,32).

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

2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 489.69 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).