butyl 5-methyl-7-[4-(2-phenylethoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C28H34N4O3S — CID 135693706

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

butyl 5-methyl-7-[4-(2-phenylethoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135693706) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is butyl 5-methyl-7-[4-(2-phenylethoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: butyl 5-methyl-7-[4-(2-phenylethoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135693706
• Molecular Formula: C28H34N4O3S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.24
• IUPAC Name: butyl 5-methyl-7-[4-(2-phenylethoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)Nc2nc(SCCC)nn2C1c1ccc(OCCc2ccccc2)cc1
• InChI: InChI=1S/C28H34N4O3S/c1-4-6-17-35-26(33)24-20(3)29-27-30-28(36-19-5-2)31-32(27)25(24)22-12-14-23(15-13-22)34-18-16-21-10-8-7-9-11-21/h7-15,25H,4-6,16-19H2,1-3H3,(H,29,30,31)
• InChIKey: QDKJRAMHRHDXOS-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	6.03
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 butyl 5-methyl-7-[4-(2-phenylethoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of butyl 5-methyl-7-[4-(2-phenylethoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135693706) is butyl 5-methyl-7-[4-(2-phenylethoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for butyl 5-methyl-7-[4-(2-phenylethoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2nc(SCCC)nn2C1c1ccc(OCCc2ccccc2)cc1.

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

The InChIKey is QDKJRAMHRHDXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-4-6-17-35-26(33)24-20(3)29-27-30-28(36-19-5-2)31-32(27)25(24)22-12-14-23(15-13-22)34-18-16-21-10-8-7-9-11-21/h7-15,25H,4-6,16-19H2,1-3H3,(H,29,30,31).

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

butyl 5-methyl-7-[4-(2-phenylethoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 506.67 g/mol, XLogP of 6.03, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 5-methyl-7-[4-(2-phenylethoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135693706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).