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

C28H26ClN5OS — CID 135876698

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

2-benzylsulfanyl-7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135876698) has the molecular formula C28H26ClN5OS and a molecular weight of 516.07 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135876698
• Molecular Formula: C28H26ClN5OS
• Molecular Weight: 516.07 g/mol
• Exact Mass: 515.15
• IUPAC Name: 2-benzylsulfanyl-7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2cccc(Cl)c2)n2nc(SCc3ccccc3)nc2N1
• InChI: InChI=1S/C28H26ClN5OS/c1-17-12-13-23(18(2)14-17)31-26(35)24-19(3)30-27-32-28(36-16-20-8-5-4-6-9-20)33-34(27)25(24)21-10-7-11-22(29)15-21/h4-15,25H,16H2,1-3H3,(H,31,35)(H,30,32,33)
• InChIKey: POPCTSWXGIDERH-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.07
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-benzylsulfanyl-7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135876698) is 2-benzylsulfanyl-7-(3-chlorophenyl)-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 2-benzylsulfanyl-7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-benzylsulfanyl-7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2cccc(Cl)c2)n2nc(SCc3ccccc3)nc2N1.

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

The InChIKey is POPCTSWXGIDERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5OS/c1-17-12-13-23(18(2)14-17)31-26(35)24-19(3)30-27-32-28(36-16-20-8-5-4-6-9-20)33-34(27)25(24)21-10-7-11-22(29)15-21/h4-15,25H,16H2,1-3H3,(H,31,35)(H,30,32,33).

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

2-benzylsulfanyl-7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 516.07 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-7-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135876698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).