7-(4-acetamidophenyl)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C30H30N6O2S — CID 135572870

About 7-(4-acetamidophenyl)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(4-acetamidophenyl)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135572870) has the molecular formula C30H30N6O2S and a molecular weight of 538.68 g/mol. Its IUPAC name is 7-(4-acetamidophenyl)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(4-acetamidophenyl)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135572870
• Molecular Formula: C30H30N6O2S
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.22
• IUPAC Name: 7-(4-acetamidophenyl)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC(=O)Nc1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1
• InChI: InChI=1S/C30H30N6O2S/c1-18-10-15-25(19(2)16-18)33-28(38)26-20(3)31-29-34-30(39-17-22-8-6-5-7-9-22)35-36(29)27(26)23-11-13-24(14-12-23)32-21(4)37/h5-16,27H,17H2,1-4H3,(H,32,37)(H,33,38)(H,31,34,35)
• InChIKey: NZONOZAXCJGPDC-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 100.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(4-acetamidophenyl)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(4-acetamidophenyl)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135572870) is 7-(4-acetamidophenyl)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(4-acetamidophenyl)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC(=O)Nc1ccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1.

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

The InChIKey is NZONOZAXCJGPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2S/c1-18-10-15-25(19(2)16-18)33-28(38)26-20(3)31-29-34-30(39-17-22-8-6-5-7-9-22)35-36(29)27(26)23-11-13-24(14-12-23)32-21(4)37/h5-16,27H,17H2,1-4H3,(H,32,37)(H,33,38)(H,31,34,35).

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

7-(4-acetamidophenyl)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 538.68 g/mol, XLogP of 6.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-acetamidophenyl)-2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135572870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).