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

C25H28ClN5OS — CID 135419096

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

N-(4-chlorophenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135419096) has the molecular formula C25H28ClN5OS and a molecular weight of 482.05 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135419096
• Molecular Formula: C25H28ClN5OS
• Molecular Weight: 482.05 g/mol
• Exact Mass: 481.17
• IUPAC Name: N-(4-chlorophenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(Cl)cc2)C(CC(C)C)n2nc(SCc3ccccc3C)nc2N1
• InChI: InChI=1S/C25H28ClN5OS/c1-15(2)13-21-22(23(32)28-20-11-9-19(26)10-12-20)17(4)27-24-29-25(30-31(21)24)33-14-18-8-6-5-7-16(18)3/h5-12,15,21H,13-14H2,1-4H3,(H,28,32)(H,27,29,30)
• InChIKey: AWGVSEAPYGLGMC-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.05
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4-chlorophenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135419096) is N-(4-chlorophenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

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

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

The InChIKey is AWGVSEAPYGLGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5OS/c1-15(2)13-21-22(23(32)28-20-11-9-19(26)10-12-20)17(4)27-24-29-25(30-31(21)24)33-14-18-8-6-5-7-16(18)3/h5-12,15,21H,13-14H2,1-4H3,(H,28,32)(H,27,29,30).

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

N-(4-chlorophenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 482.05 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-5-methyl-2-[(2-methylphenyl)methylsulfanyl]-7-(2-methylpropyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135419096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).