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

C27H32N4O4S — CID 135695260

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

propyl 2-ethylsulfanyl-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695260) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is propyl 2-ethylsulfanyl-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 2-ethylsulfanyl-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695260
• Molecular Formula: C27H32N4O4S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.21
• IUPAC Name: propyl 2-ethylsulfanyl-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OCc2cccc(C)c2)c(OC)c1
• InChI: InChI=1S/C27H32N4O4S/c1-6-13-34-25(32)23-18(4)28-26-29-27(36-7-2)30-31(26)24(23)20-11-12-21(22(15-20)33-5)35-16-19-10-8-9-17(3)14-19/h8-12,14-15,24H,6-7,13,16H2,1-5H3,(H,28,29,30)
• InChIKey: MDLYKQUXIXHGFT-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of propyl 2-ethylsulfanyl-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695260) is propyl 2-ethylsulfanyl-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

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

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

The InChIKey is MDLYKQUXIXHGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-6-13-34-25(32)23-18(4)28-26-29-27(36-7-2)30-31(26)24(23)20-11-12-21(22(15-20)33-5)35-16-19-10-8-9-17(3)14-19/h8-12,14-15,24H,6-7,13,16H2,1-5H3,(H,28,29,30).

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

propyl 2-ethylsulfanyl-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 508.64 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-ethylsulfanyl-7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).