methyl 7-(3-butoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C21H28N4O3S — CID 135807212

About methyl 7-(3-butoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl 7-(3-butoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135807212) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is methyl 7-(3-butoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-(3-butoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135807212
• Molecular Formula: C21H28N4O3S
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.19
• IUPAC Name: methyl 7-(3-butoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOc1cccc(C2C(C(=O)OC)=C(C)Nc3nc(SCCC)nn32)c1
• InChI: InChI=1S/C21H28N4O3S/c1-5-7-11-28-16-10-8-9-15(13-16)18-17(19(26)27-4)14(3)22-20-23-21(24-25(18)20)29-12-6-2/h8-10,13,18H,5-7,11-12H2,1-4H3,(H,22,23,24)
• InChIKey: MMRMTHMGVBTWLS-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 7-(3-butoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135807212) is methyl 7-(3-butoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 7-(3-butoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOc1cccc(C2C(C(=O)OC)=C(C)Nc3nc(SCCC)nn32)c1.

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

The InChIKey is MMRMTHMGVBTWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-5-7-11-28-16-10-8-9-15(13-16)18-17(19(26)27-4)14(3)22-20-23-21(24-25(18)20)29-12-6-2/h8-10,13,18H,5-7,11-12H2,1-4H3,(H,22,23,24).

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

methyl 7-(3-butoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 416.55 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-(3-butoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135807212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).