2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C28H24Cl3N5OS — CID 135663716

About 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135663716) has the molecular formula C28H24Cl3N5OS and a molecular weight of 584.96 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135663716
• Molecular Formula: C28H24Cl3N5OS
• Molecular Weight: 584.96 g/mol
• Exact Mass: 583.08
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(Cl)c(Cl)c2)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C28H24Cl3N5OS/c1-15-8-11-23(16(2)12-15)33-26(37)24-17(3)32-27-34-28(38-14-19-6-4-5-7-20(19)29)35-36(27)25(24)18-9-10-21(30)22(31)13-18/h4-13,25H,14H2,1-3H3,(H,33,37)(H,32,34,35)
• InChIKey: QWNDPJFKJSOXEL-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.96
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135663716) is 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2C)C(c2ccc(Cl)c(Cl)c2)n2nc(SCc3ccccc3Cl)nc2N1.

What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is QWNDPJFKJSOXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl3N5OS/c1-15-8-11-23(16(2)12-15)33-26(37)24-17(3)32-27-34-28(38-14-19-6-4-5-7-20(19)29)35-36(27)25(24)18-9-10-21(30)22(31)13-18/h4-13,25H,14H2,1-3H3,(H,33,37)(H,32,34,35).

What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 584.96 g/mol, XLogP of 8.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylsulfanyl]-7-(3,4-dichlorophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135663716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).