methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C26H29ClN4O4S — CID 135664856

About methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135664856) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135664856
• Molecular Formula: C26H29ClN4O4S
• Molecular Weight: 529.06 g/mol
• Exact Mass: 528.16
• IUPAC Name: methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C2C(C(=O)OC)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OC(C)C
• InChI: InChI=1S/C26H29ClN4O4S/c1-6-34-21-13-17(11-12-20(21)35-15(2)3)23-22(24(32)33-5)16(4)28-25-29-26(30-31(23)25)36-14-18-9-7-8-10-19(18)27/h7-13,15,23H,6,14H2,1-5H3,(H,28,29,30)
• InChIKey: ZJPYQGKDELCXPK-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.06
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135664856) is methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1cc(C2C(C(=O)OC)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OC(C)C.

What is the InChIKey of methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is ZJPYQGKDELCXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c1-6-34-21-13-17(11-12-20(21)35-15(2)3)23-22(24(32)33-5)16(4)28-25-29-26(30-31(23)25)36-14-18-9-7-8-10-19(18)27/h7-13,15,23H,6,14H2,1-5H3,(H,28,29,30).

What are the key properties of methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 529.06 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-propan-2-yloxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135664856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).