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

C26H28Cl2N4O3S — CID 135807253

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

propan-2-yl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135807253) has the molecular formula C26H28Cl2N4O3S and a molecular weight of 547.51 g/mol. Its IUPAC name is propan-2-yl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135807253
• Molecular Formula: C26H28Cl2N4O3S
• Molecular Weight: 547.51 g/mol
• Exact Mass: 546.13
• IUPAC Name: propan-2-yl 7-[3-[(2,4-dichlorophenyl)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)cc3Cl)c1)C(C(=O)OC(C)C)=C(C)N2
• InChI: InChI=1S/C26H28Cl2N4O3S/c1-5-11-36-26-30-25-29-16(4)22(24(33)35-15(2)3)23(32(25)31-26)17-7-6-8-20(12-17)34-14-18-9-10-19(27)13-21(18)28/h6-10,12-13,15,23H,5,11,14H2,1-4H3,(H,29,30,31)
• InChIKey: JBIUSLCRTVIVSJ-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.51
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135807253) is propan-2-yl 7-[3-[(2,4-dichlorophenyl)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 propan-2-yl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 7-[3-[(2,4-dichlorophenyl)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)cc3Cl)c1)C(C(=O)OC(C)C)=C(C)N2.

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

The InChIKey is JBIUSLCRTVIVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O3S/c1-5-11-36-26-30-25-29-16(4)22(24(33)35-15(2)3)23(32(25)31-26)17-7-6-8-20(12-17)34-14-18-9-10-19(27)13-21(18)28/h6-10,12-13,15,23H,5,11,14H2,1-4H3,(H,29,30,31).

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

propan-2-yl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 547.51 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135807253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).