(7R)-N-(4-chlorophenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C24H26ClN5OS — CID 136761825

About (7R)-N-(4-chlorophenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-N-(4-chlorophenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136761825) has the molecular formula C24H26ClN5OS and a molecular weight of 468.03 g/mol. Its IUPAC name is (7R)-N-(4-chlorophenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-N-(4-chlorophenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136761825
• Molecular Formula: C24H26ClN5OS
• Molecular Weight: 468.03 g/mol
• Exact Mass: 467.15
• IUPAC Name: (7R)-N-(4-chlorophenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](C(C)C)n2nc(SCc3ccccc3C)nc2N1
• InChI: InChI=1S/C24H26ClN5OS/c1-14(2)21-20(22(31)27-19-11-9-18(25)10-12-19)16(4)26-23-28-24(29-30(21)23)32-13-17-8-6-5-7-15(17)3/h5-12,14,21H,13H2,1-4H3,(H,27,31)(H,26,28,29)/t21-/m1/s1
• InChIKey: DPUODQZSEDCZRE-OAQYLSRUSA-N
• XLogP: 6.07
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.03
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (7R)-N-(4-chlorophenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136761825) is (7R)-N-(4-chlorophenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7R)-N-(4-chlorophenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](C(C)C)n2nc(SCc3ccccc3C)nc2N1.

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

The InChIKey is DPUODQZSEDCZRE-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26ClN5OS/c1-14(2)21-20(22(31)27-19-11-9-18(25)10-12-19)16(4)26-23-28-24(29-30(21)23)32-13-17-8-6-5-7-15(17)3/h5-12,14,21H,13H2,1-4H3,(H,27,31)(H,26,28,29)/t21-/m1/s1.

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

(7R)-N-(4-chlorophenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 468.03 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-(4-chlorophenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136761825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).