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

C25H27ClN4O4S — CID 135664933

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

ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135664933) has the molecular formula C25H27ClN4O4S and a molecular weight of 515.04 g/mol. Its IUPAC name is ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135664933
• Molecular Formula: C25H27ClN4O4S
• Molecular Weight: 515.04 g/mol
• Exact Mass: 514.14
• IUPAC Name: ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OC)c(OCC)c1
• InChI: InChI=1S/C25H27ClN4O4S/c1-5-33-20-13-16(11-12-19(20)32-4)22-21(23(31)34-6-2)15(3)27-24-28-25(29-30(22)24)35-14-17-9-7-8-10-18(17)26/h7-13,22H,5-6,14H2,1-4H3,(H,27,28,29)
• InChIKey: IKEBAPGSXWWFHZ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.04
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135664933) is ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OC)c(OCC)c1.

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

The InChIKey is IKEBAPGSXWWFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O4S/c1-5-33-20-13-16(11-12-19(20)32-4)22-21(23(31)34-6-2)15(3)27-24-28-25(29-30(22)24)35-14-17-9-7-8-10-18(17)26/h7-13,22H,5-6,14H2,1-4H3,(H,27,28,29).

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

ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 515.04 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(3-ethoxy-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135664933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).