ethyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C28H34N4O4S — CID 135806536

About ethyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135806536) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is ethyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135806536
• Molecular Formula: C28H34N4O4S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.23
• IUPAC Name: ethyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCSc1nc2n(n1)C(c1ccc(OCc3ccc(C)cc3)c(OCC)c1)C(C(=O)OCC)=C(C)N2
• InChI: InChI=1S/C28H34N4O4S/c1-6-15-37-28-30-27-29-19(5)24(26(33)35-8-3)25(32(27)31-28)21-13-14-22(23(16-21)34-7-2)36-17-20-11-9-18(4)10-12-20/h9-14,16,25H,6-8,15,17H2,1-5H3,(H,29,30,31)
• InChIKey: SPWHNIDEZYSESE-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135806536) is ethyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCSc1nc2n(n1)C(c1ccc(OCc3ccc(C)cc3)c(OCC)c1)C(C(=O)OCC)=C(C)N2.

What is the InChIKey of ethyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is SPWHNIDEZYSESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-6-15-37-28-30-27-29-19(5)24(26(33)35-8-3)25(32(27)31-28)21-13-14-22(23(16-21)34-7-2)36-17-20-11-9-18(4)10-12-20/h9-14,16,25H,6-8,15,17H2,1-5H3,(H,29,30,31).

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

ethyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 522.67 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135806536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).