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

C31H32N4O4S — CID 135695272

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

benzyl 2-ethylsulfanyl-7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695272) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is benzyl 2-ethylsulfanyl-7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-ethylsulfanyl-7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695272
• Molecular Formula: C31H32N4O4S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.21
• IUPAC Name: benzyl 2-ethylsulfanyl-7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCSc1nc2n(n1)C(c1ccc(OCc3ccc(C)cc3)c(OC)c1)C(C(=O)OCc1ccccc1)=C(C)N2
• InChI: InChI=1S/C31H32N4O4S/c1-5-40-31-33-30-32-21(3)27(29(36)39-19-22-9-7-6-8-10-22)28(35(30)34-31)24-15-16-25(26(17-24)37-4)38-18-23-13-11-20(2)12-14-23/h6-17,28H,5,18-19H2,1-4H3,(H,32,33,34)
• InChIKey: RYCKBABWCZBBCC-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of benzyl 2-ethylsulfanyl-7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695272) is benzyl 2-ethylsulfanyl-7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl 2-ethylsulfanyl-7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCSc1nc2n(n1)C(c1ccc(OCc3ccc(C)cc3)c(OC)c1)C(C(=O)OCc1ccccc1)=C(C)N2.

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

The InChIKey is RYCKBABWCZBBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4S/c1-5-40-31-33-30-32-21(3)27(29(36)39-19-22-9-7-6-8-10-22)28(35(30)34-31)24-15-16-25(26(17-24)37-4)38-18-23-13-11-20(2)12-14-23/h6-17,28H,5,18-19H2,1-4H3,(H,32,33,34).

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

benzyl 2-ethylsulfanyl-7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 556.69 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-ethylsulfanyl-7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).