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

C25H27ClN4O4S — CID 135663101

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

propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135663101) has the molecular formula C25H27ClN4O4S and a molecular weight of 515.04 g/mol. Its IUPAC name is propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135663101
• Molecular Formula: C25H27ClN4O4S
• Molecular Weight: 515.04 g/mol
• Exact Mass: 514.14
• IUPAC Name: propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OC)cc1OC
• InChI: InChI=1S/C25H27ClN4O4S/c1-5-12-34-23(31)21-15(2)27-24-28-25(35-14-16-8-6-7-9-19(16)26)29-30(24)22(21)18-11-10-17(32-3)13-20(18)33-4/h6-11,13,22H,5,12,14H2,1-4H3,(H,27,28,29)
• InChIKey: OPTUDCMKOCKFRJ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.04
LogP ≤ 5	5.48
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-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135663101) is propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OC)cc1OC.

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

The InChIKey is OPTUDCMKOCKFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O4S/c1-5-12-34-23(31)21-15(2)27-24-28-25(35-14-16-8-6-7-9-19(16)26)29-30(24)22(21)18-11-10-17(32-3)13-20(18)33-4/h6-11,13,22H,5,12,14H2,1-4H3,(H,27,28,29).

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

propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 515.04 g/mol, XLogP of 5.48, 9 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-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135663101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).