butyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C28H33ClN4O4S — CID 135695902

About butyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

butyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695902) has the molecular formula C28H33ClN4O4S and a molecular weight of 557.12 g/mol. Its IUPAC name is butyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: butyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135695902
• Molecular Formula: C28H33ClN4O4S
• Molecular Weight: 557.12 g/mol
• Exact Mass: 556.19
• IUPAC Name: butyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1
• InChI: InChI=1S/C28H33ClN4O4S/c1-5-8-15-36-26(34)24-18(4)30-27-31-28(38-7-3)32-33(27)25(24)20-11-14-22(23(16-20)35-6-2)37-17-19-9-12-21(29)13-10-19/h9-14,16,25H,5-8,15,17H2,1-4H3,(H,30,31,32)
• InChIKey: NPGVMDFHJVUFFM-UHFFFAOYSA-N
• XLogP: 6.65
• 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	557.12
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of butyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695902) is butyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for butyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1.

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

The InChIKey is NPGVMDFHJVUFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O4S/c1-5-8-15-36-26(34)24-18(4)30-27-31-28(38-7-3)32-33(27)25(24)20-11-14-22(23(16-20)35-6-2)37-17-19-9-12-21(29)13-10-19/h9-14,16,25H,5-8,15,17H2,1-4H3,(H,30,31,32).

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

butyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 557.12 g/mol, XLogP of 6.65, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).