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

C29H28ClN5OS — CID 135663266

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

2-[(2-chlorophenyl)methylsulfanyl]-7-(4-ethylphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135663266) has the molecular formula C29H28ClN5OS and a molecular weight of 530.10 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-ethylphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-ethylphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135663266
• Molecular Formula: C29H28ClN5OS
• Molecular Weight: 530.10 g/mol
• Exact Mass: 529.17
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-ethylphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCc1ccc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1
• InChI: InChI=1S/C29H28ClN5OS/c1-4-20-13-15-21(16-14-20)26-25(27(36)32-24-12-8-5-9-18(24)2)19(3)31-28-33-29(34-35(26)28)37-17-22-10-6-7-11-23(22)30/h5-16,26H,4,17H2,1-3H3,(H,32,36)(H,31,33,34)
• InChIKey: PACQCKQSSYHCFW-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.10
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-ethylphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135663266) is 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-ethylphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-ethylphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCc1ccc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1.

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

The InChIKey is PACQCKQSSYHCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5OS/c1-4-20-13-15-21(16-14-20)26-25(27(36)32-24-12-8-5-9-18(24)2)19(3)31-28-33-29(34-35(26)28)37-17-22-10-6-7-11-23(22)30/h5-16,26H,4,17H2,1-3H3,(H,32,36)(H,31,33,34).

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

2-[(2-chlorophenyl)methylsulfanyl]-7-(4-ethylphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 530.10 g/mol, XLogP of 7.02, 7 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-(4-ethylphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135663266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).