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

C26H30BrN5O2S — CID 135807488

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

7-(5-bromo-2-propoxyphenyl)-5-methyl-N-(2-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135807488) has the molecular formula C26H30BrN5O2S and a molecular weight of 556.53 g/mol. Its IUPAC name is 7-(5-bromo-2-propoxyphenyl)-5-methyl-N-(2-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(5-bromo-2-propoxyphenyl)-5-methyl-N-(2-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135807488
• Molecular Formula: C26H30BrN5O2S
• Molecular Weight: 556.53 g/mol
• Exact Mass: 555.13
• IUPAC Name: 7-(5-bromo-2-propoxyphenyl)-5-methyl-N-(2-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCOc1ccc(Br)cc1C1C(C(=O)Nc2ccccc2C)=C(C)Nc2nc(SCCC)nn21
• InChI: InChI=1S/C26H30BrN5O2S/c1-5-13-34-21-12-11-18(27)15-19(21)23-22(24(33)29-20-10-8-7-9-16(20)3)17(4)28-25-30-26(31-32(23)25)35-14-6-2/h7-12,15,23H,5-6,13-14H2,1-4H3,(H,29,33)(H,28,30,31)
• InChIKey: OSTCLDDXMVXCPU-UHFFFAOYSA-N
• XLogP: 6.57
• 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	556.53
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-(5-bromo-2-propoxyphenyl)-5-methyl-N-(2-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135807488) is 7-(5-bromo-2-propoxyphenyl)-5-methyl-N-(2-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(5-bromo-2-propoxyphenyl)-5-methyl-N-(2-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCOc1ccc(Br)cc1C1C(C(=O)Nc2ccccc2C)=C(C)Nc2nc(SCCC)nn21.

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

The InChIKey is OSTCLDDXMVXCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN5O2S/c1-5-13-34-21-12-11-18(27)15-19(21)23-22(24(33)29-20-10-8-7-9-16(20)3)17(4)28-25-30-26(31-32(23)25)35-14-6-2/h7-12,15,23H,5-6,13-14H2,1-4H3,(H,29,33)(H,28,30,31).

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

7-(5-bromo-2-propoxyphenyl)-5-methyl-N-(2-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 556.53 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-bromo-2-propoxyphenyl)-5-methyl-N-(2-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135807488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).