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

C28H27N5OS — CID 135419093

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

5-methyl-7-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135419093) has the molecular formula C28H27N5OS and a molecular weight of 481.63 g/mol. Its IUPAC name is 5-methyl-7-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-7-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135419093
• Molecular Formula: C28H27N5OS
• Molecular Weight: 481.63 g/mol
• Exact Mass: 481.19
• IUPAC Name: 5-methyl-7-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)cc2)n2nc(SCc3ccccc3C)nc2N1
• InChI: InChI=1S/C28H27N5OS/c1-18-13-15-21(16-14-18)25-24(26(34)30-23-11-5-4-6-12-23)20(3)29-27-31-28(32-33(25)27)35-17-22-10-8-7-9-19(22)2/h4-16,25H,17H2,1-3H3,(H,30,34)(H,29,31,32)
• InChIKey: NLJGMCSRBZIFOC-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.63
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-methyl-7-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135419093) is 5-methyl-7-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 5-methyl-7-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)cc2)n2nc(SCc3ccccc3C)nc2N1.

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

The InChIKey is NLJGMCSRBZIFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5OS/c1-18-13-15-21(16-14-18)25-24(26(34)30-23-11-5-4-6-12-23)20(3)29-27-31-28(32-33(25)27)35-17-22-10-8-7-9-19(22)2/h4-16,25H,17H2,1-3H3,(H,30,34)(H,29,31,32).

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

5-methyl-7-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 481.63 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-7-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135419093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).