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

C38H38ClN5O3S — CID 135790974

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

2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135790974) has the molecular formula C38H38ClN5O3S and a molecular weight of 680.27 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135790974
• Molecular Formula: C38H38ClN5O3S
• Molecular Weight: 680.27 g/mol
• Exact Mass: 679.24
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OCc1ccccc1C
• InChI: InChI=1S/C38H38ClN5O3S/c1-6-46-33-20-27(16-18-32(33)47-21-28-12-8-7-11-24(28)3)35-34(36(45)41-31-17-15-23(2)19-25(31)4)26(5)40-37-42-38(43-44(35)37)48-22-29-13-9-10-14-30(29)39/h7-20,35H,6,21-22H2,1-5H3,(H,41,45)(H,40,42,43)
• InChIKey: ZSYAGZIAUTWIBP-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.27
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135790974) is 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-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]-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OCc1ccccc1C.

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

The InChIKey is ZSYAGZIAUTWIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClN5O3S/c1-6-46-33-20-27(16-18-32(33)47-21-28-12-8-7-11-24(28)3)35-34(36(45)41-31-17-15-23(2)19-25(31)4)26(5)40-37-42-38(43-44(35)37)48-22-29-13-9-10-14-30(29)39/h7-20,35H,6,21-22H2,1-5H3,(H,41,45)(H,40,42,43).

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

2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 680.27 g/mol, XLogP of 9.05, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylsulfanyl]-N-(2,4-dimethylphenyl)-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135790974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).