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

C24H26BrN5O2S — CID 135660279

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

7-(3-bromo-4-hydroxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660279) has the molecular formula C24H26BrN5O2S and a molecular weight of 528.48 g/mol. Its IUPAC name is 7-(3-bromo-4-hydroxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(3-bromo-4-hydroxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135660279
• Molecular Formula: C24H26BrN5O2S
• Molecular Weight: 528.48 g/mol
• Exact Mass: 527.10
• IUPAC Name: 7-(3-bromo-4-hydroxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1ccc(O)c(Br)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
• InChI: InChI=1S/C24H26BrN5O2S/c1-5-11-33-24-28-23-26-15(4)20(22(32)27-18-8-6-7-13(2)14(18)3)21(30(23)29-24)16-9-10-19(31)17(25)12-16/h6-10,12,21,31H,5,11H2,1-4H3,(H,27,32)(H,26,28,29)
• InChIKey: YFBHNZGNHKZWLT-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-(3-bromo-4-hydroxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660279) is 7-(3-bromo-4-hydroxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(3-bromo-4-hydroxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1ccc(O)c(Br)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2.

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

The InChIKey is YFBHNZGNHKZWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN5O2S/c1-5-11-33-24-28-23-26-15(4)20(22(32)27-18-8-6-7-13(2)14(18)3)21(30(23)29-24)16-9-10-19(31)17(25)12-16/h6-10,12,21,31H,5,11H2,1-4H3,(H,27,32)(H,26,28,29).

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

7-(3-bromo-4-hydroxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 528.48 g/mol, XLogP of 5.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-bromo-4-hydroxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).