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

C24H25ClN4O3S — CID 135807264

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

methyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135807264) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is methyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135807264
• Molecular Formula: C24H25ClN4O3S
• Molecular Weight: 485.01 g/mol
• Exact Mass: 484.13
• IUPAC Name: methyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCSc1nc2n(n1)C(c1cccc(OCc3ccc(Cl)cc3)c1)C(C(=O)OC)=C(C)N2
• InChI: InChI=1S/C24H25ClN4O3S/c1-4-12-33-24-27-23-26-15(2)20(22(30)31-3)21(29(23)28-24)17-6-5-7-19(13-17)32-14-16-8-10-18(25)11-9-16/h5-11,13,21H,4,12,14H2,1-3H3,(H,26,27,28)
• InChIKey: WKRVDBPCWCHEND-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.01
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135807264) is methyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCSc1nc2n(n1)C(c1cccc(OCc3ccc(Cl)cc3)c1)C(C(=O)OC)=C(C)N2.

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

The InChIKey is WKRVDBPCWCHEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c1-4-12-33-24-27-23-26-15(2)20(22(30)31-3)21(29(23)28-24)17-6-5-7-19(13-17)32-14-16-8-10-18(25)11-9-16/h5-11,13,21H,4,12,14H2,1-3H3,(H,26,27,28).

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

methyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 485.01 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135807264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).