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

C30H28Cl2N4O3S — CID 135790303

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

propyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135790303) has the molecular formula C30H28Cl2N4O3S and a molecular weight of 595.55 g/mol. Its IUPAC name is propyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135790303
• Molecular Formula: C30H28Cl2N4O3S
• Molecular Weight: 595.55 g/mol
• Exact Mass: 594.13
• IUPAC Name: propyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1cccc(OCc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C30H28Cl2N4O3S/c1-3-15-38-28(37)26-19(2)33-29-34-30(40-18-22-7-4-5-10-25(22)32)35-36(29)27(26)21-8-6-9-24(16-21)39-17-20-11-13-23(31)14-12-20/h4-14,16,27H,3,15,17-18H2,1-2H3,(H,33,34,35)
• InChIKey: NLDFCCMDGCKWJF-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.55
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135790303) is propyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1cccc(OCc2ccc(Cl)cc2)c1.

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

The InChIKey is NLDFCCMDGCKWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O3S/c1-3-15-38-28(37)26-19(2)33-29-34-30(40-18-22-7-4-5-10-25(22)32)35-36(29)27(26)21-8-6-9-24(16-21)39-17-20-11-13-23(31)14-12-20/h4-14,16,27H,3,15,17-18H2,1-2H3,(H,33,34,35).

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

propyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 595.55 g/mol, XLogP of 7.70, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 7-[3-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135790303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).