(7R)-7-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C24H27N5O2S — CID 135877508

About (7R)-7-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-7-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135877508) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is (7R)-7-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-7-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135877508
• Molecular Formula: C24H27N5O2S
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.19
• IUPAC Name: (7R)-7-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2C)=C(C)Nc2nc(SCC)nn21
• InChI: InChI=1S/C24H27N5O2S/c1-5-31-19-14-10-8-12-17(19)21-20(22(30)26-18-13-9-7-11-15(18)3)16(4)25-23-27-24(32-6-2)28-29(21)23/h7-14,21H,5-6H2,1-4H3,(H,26,30)(H,25,27,28)/t21-/m1/s1
• InChIKey: LLROPGPSFYIHEA-OAQYLSRUSA-N
• XLogP: 5.02
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7R)-7-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135877508) is (7R)-7-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7R)-7-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2C)=C(C)Nc2nc(SCC)nn21.

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

The InChIKey is LLROPGPSFYIHEA-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-5-31-19-14-10-8-12-17(19)21-20(22(30)26-18-13-9-7-11-15(18)3)16(4)25-23-27-24(32-6-2)28-29(21)23/h7-14,21H,5-6H2,1-4H3,(H,26,30)(H,25,27,28)/t21-/m1/s1.

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

(7R)-7-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135877508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).