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

C30H38N4O4S — CID 135694897

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

propyl 2-butylsulfanyl-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135694897) has the molecular formula C30H38N4O4S and a molecular weight of 550.73 g/mol. Its IUPAC name is propyl 2-butylsulfanyl-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 2-butylsulfanyl-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135694897
• Molecular Formula: C30H38N4O4S
• Molecular Weight: 550.73 g/mol
• Exact Mass: 550.26
• IUPAC Name: propyl 2-butylsulfanyl-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OCc3ccccc3C)c(OCC)c1)C(C(=O)OCCC)=C(C)N2
• InChI: InChI=1S/C30H38N4O4S/c1-6-9-17-39-30-32-29-31-21(5)26(28(35)37-16-7-2)27(34(29)33-30)22-14-15-24(25(18-22)36-8-3)38-19-23-13-11-10-12-20(23)4/h10-15,18,27H,6-9,16-17,19H2,1-5H3,(H,31,32,33)
• InChIKey: HVTXLULTZZQJIN-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.73
LogP ≤ 5	6.70
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 propyl 2-butylsulfanyl-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propyl 2-butylsulfanyl-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135694897) is propyl 2-butylsulfanyl-7-[3-ethoxy-4-[(2-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-butylsulfanyl-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propyl 2-butylsulfanyl-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCSc1nc2n(n1)C(c1ccc(OCc3ccccc3C)c(OCC)c1)C(C(=O)OCCC)=C(C)N2.

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

The InChIKey is HVTXLULTZZQJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O4S/c1-6-9-17-39-30-32-29-31-21(5)26(28(35)37-16-7-2)27(34(29)33-30)22-14-15-24(25(18-22)36-8-3)38-19-23-13-11-10-12-20(23)4/h10-15,18,27H,6-9,16-17,19H2,1-5H3,(H,31,32,33).

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

propyl 2-butylsulfanyl-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 550.73 g/mol, XLogP of 6.70, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-butylsulfanyl-7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135694897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).