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

C27H23Cl2N5OS — CID 135610685

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

7-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135610685) has the molecular formula C27H23Cl2N5OS and a molecular weight of 536.49 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135610685
• Molecular Formula: C27H23Cl2N5OS
• Molecular Weight: 536.49 g/mol
• Exact Mass: 535.10
• IUPAC Name: 7-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(Cl)cc2)n2nc(SCc3ccccc3Cl)nc2N1
• InChI: InChI=1S/C27H23Cl2N5OS/c1-16-7-3-6-10-22(16)31-25(35)23-17(2)30-26-32-27(36-15-19-8-4-5-9-21(19)29)33-34(26)24(23)18-11-13-20(28)14-12-18/h3-14,24H,15H2,1-2H3,(H,31,35)(H,30,32,33)
• InChIKey: OGMYAZUZTYOLBN-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.49
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135610685) is 7-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(Cl)cc2)n2nc(SCc3ccccc3Cl)nc2N1.

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

The InChIKey is OGMYAZUZTYOLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N5OS/c1-16-7-3-6-10-22(16)31-25(35)23-17(2)30-26-32-27(36-15-19-8-4-5-9-21(19)29)33-34(26)24(23)18-11-13-20(28)14-12-18/h3-14,24H,15H2,1-2H3,(H,31,35)(H,30,32,33).

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

7-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 536.49 g/mol, XLogP of 7.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135610685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).