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

C33H35ClN4O4S — CID 135790274

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

propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135790274) has the molecular formula C33H35ClN4O4S and a molecular weight of 619.19 g/mol. Its IUPAC name is propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135790274
• Molecular Formula: C33H35ClN4O4S
• Molecular Weight: 619.19 g/mol
• Exact Mass: 618.21
• IUPAC Name: propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OCc2cccc(C)c2)c(OCC)c1
• InChI: InChI=1S/C33H35ClN4O4S/c1-5-16-41-31(39)29-22(4)35-32-36-33(43-20-25-12-7-8-13-26(25)34)37-38(32)30(29)24-14-15-27(28(18-24)40-6-2)42-19-23-11-9-10-21(3)17-23/h7-15,17-18,30H,5-6,16,19-20H2,1-4H3,(H,35,36,37)
• InChIKey: FHTVMYVGKMASCV-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.19
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135790274) is propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-[(3-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-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OCc2cccc(C)c2)c(OCC)c1.

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

The InChIKey is FHTVMYVGKMASCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN4O4S/c1-5-16-41-31(39)29-22(4)35-32-36-33(43-20-25-12-7-8-13-26(25)34)37-38(32)30(29)24-14-15-27(28(18-24)40-6-2)42-19-23-11-9-10-21(3)17-23/h7-15,17-18,30H,5-6,16,19-20H2,1-4H3,(H,35,36,37).

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

propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 619.19 g/mol, XLogP of 7.75, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135790274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).