benzyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C28H34N4O4S — CID 135694733

About benzyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

benzyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135694733) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is benzyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135694733
• Molecular Formula: C28H34N4O4S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.23
• IUPAC Name: benzyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OCCC)c(OC)c1)C(C(=O)OCc1ccccc1)=C(C)N2
• InChI: InChI=1S/C28H34N4O4S/c1-5-7-16-37-28-30-27-29-19(3)24(26(33)36-18-20-11-9-8-10-12-20)25(32(27)31-28)21-13-14-22(35-15-6-2)23(17-21)34-4/h8-14,17,25H,5-7,15-16,18H2,1-4H3,(H,29,30,31)
• InChIKey: ZCPSHDKNHUNNFZ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	6.00
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 benzyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135694733) is benzyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCSc1nc2n(n1)C(c1ccc(OCCC)c(OC)c1)C(C(=O)OCc1ccccc1)=C(C)N2.

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

The InChIKey is ZCPSHDKNHUNNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-5-7-16-37-28-30-27-29-19(3)24(26(33)36-18-20-11-9-8-10-12-20)25(32(27)31-28)21-13-14-22(35-15-6-2)23(17-21)34-4/h8-14,17,25H,5-7,15-16,18H2,1-4H3,(H,29,30,31).

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

benzyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 522.67 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135694733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).