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

C29H28ClN5O2S — CID 136720208

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

(7S)-7-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136720208) has the molecular formula C29H28ClN5O2S and a molecular weight of 546.10 g/mol. Its IUPAC name is (7S)-7-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-7-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136720208
• Molecular Formula: C29H28ClN5O2S
• Molecular Weight: 546.10 g/mol
• Exact Mass: 545.17
• IUPAC Name: (7S)-7-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccc(C)cc4C)nn3[C@@H]2c2ccccc2Cl)cc1
• InChI: InChI=1S/C29H28ClN5O2S/c1-17-9-10-20(18(2)15-17)16-38-29-33-28-31-19(3)25(27(36)32-21-11-13-22(37-4)14-12-21)26(35(28)34-29)23-7-5-6-8-24(23)30/h5-15,26H,16H2,1-4H3,(H,32,36)(H,31,33,34)/t26-/m1/s1
• InChIKey: XDZXSNGJUSZEOR-AREMUKBSSA-N
• XLogP: 6.78
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.10
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (7S)-7-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136720208) is (7S)-7-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7S)-7-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccc(C)cc4C)nn3[C@@H]2c2ccccc2Cl)cc1.

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

The InChIKey is XDZXSNGJUSZEOR-AREMUKBSSA-N. The full InChI is InChI=1S/C29H28ClN5O2S/c1-17-9-10-20(18(2)15-17)16-38-29-33-28-31-19(3)25(27(36)32-21-11-13-22(37-4)14-12-21)26(35(28)34-29)23-7-5-6-8-24(23)30/h5-15,26H,16H2,1-4H3,(H,32,36)(H,31,33,34)/t26-/m1/s1.

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

(7S)-7-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 546.10 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136720208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).