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

C29H28ClN5O2S — CID 135663267

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

2-[(2-chlorophenyl)methylsulfanyl]-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135663267) has the molecular formula C29H28ClN5O2S and a molecular weight of 546.10 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135663267
• Molecular Formula: C29H28ClN5O2S
• Molecular Weight: 546.10 g/mol
• Exact Mass: 545.17
• IUPAC Name: 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCc1ccc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1
• InChI: InChI=1S/C29H28ClN5O2S/c1-4-19-13-15-20(16-14-19)26-25(27(36)32-23-11-7-8-12-24(23)37-3)18(2)31-28-33-29(34-35(26)28)38-17-21-9-5-6-10-22(21)30/h5-16,26H,4,17H2,1-3H3,(H,32,36)(H,31,33,34)
• InChIKey: VVJJDPZEVYWJKP-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.10
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135663267) is 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-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-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCc1ccc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1.

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

The InChIKey is VVJJDPZEVYWJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O2S/c1-4-19-13-15-20(16-14-19)26-25(27(36)32-23-11-7-8-12-24(23)37-3)18(2)31-28-33-29(34-35(26)28)38-17-21-9-5-6-10-22(21)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)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

2-[(2-chlorophenyl)methylsulfanyl]-7-(4-ethylphenyl)-N-(2-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 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methylsulfanyl]-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135663267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).