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

C21H18Cl2N4O2S — CID 135662954

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

methyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135662954) has the molecular formula C21H18Cl2N4O2S and a molecular weight of 461.37 g/mol. Its IUPAC name is methyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135662954
• Molecular Formula: C21H18Cl2N4O2S
• Molecular Weight: 461.37 g/mol
• Exact Mass: 460.05
• IUPAC Name: methyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccccc1Cl
• InChI: InChI=1S/C21H18Cl2N4O2S/c1-12-17(19(28)29-2)18(14-8-4-6-10-16(14)23)27-20(24-12)25-21(26-27)30-11-13-7-3-5-9-15(13)22/h3-10,18H,11H2,1-2H3,(H,24,25,26)
• InChIKey: VMIMEWSROIDOGK-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.37
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135662954) is methyl 7-(2-chlorophenyl)-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 methyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccccc1Cl.

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

The InChIKey is VMIMEWSROIDOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O2S/c1-12-17(19(28)29-2)18(14-8-4-6-10-16(14)23)27-20(24-12)25-21(26-27)30-11-13-7-3-5-9-15(13)22/h3-10,18H,11H2,1-2H3,(H,24,25,26).

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

methyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 461.37 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-(2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135662954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).