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

C29H36N4O4S — CID 135806557

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

propyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135806557) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is propyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135806557
• Molecular Formula: C29H36N4O4S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.25
• IUPAC Name: propyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOC(=O)C1=C(C)Nc2nc(SCCC)nn2C1c1ccc(OCc2cccc(C)c2)c(OCC)c1
• InChI: InChI=1S/C29H36N4O4S/c1-6-14-36-27(34)25-20(5)30-28-31-29(38-15-7-2)32-33(28)26(25)22-12-13-23(24(17-22)35-8-3)37-18-21-11-9-10-19(4)16-21/h9-13,16-17,26H,6-8,14-15,18H2,1-5H3,(H,30,31,32)
• InChIKey: FWLMZMMNJTWCND-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of propyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135806557) is propyl 7-[3-ethoxy-4-[(3-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 propyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propyl 7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCOC(=O)C1=C(C)Nc2nc(SCCC)nn2C1c1ccc(OCc2cccc(C)c2)c(OCC)c1.

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

The InChIKey is FWLMZMMNJTWCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4S/c1-6-14-36-27(34)25-20(5)30-28-31-29(38-15-7-2)32-33(28)26(25)22-12-13-23(24(17-22)35-8-3)37-18-21-11-9-10-19(4)16-21/h9-13,16-17,26H,6-8,14-15,18H2,1-5H3,(H,30,31,32).

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

propyl 7-[3-ethoxy-4-[(3-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 536.70 g/mol, XLogP of 6.31, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 7-[3-ethoxy-4-[(3-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 135806557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).