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

C24H25ClN4O3S — CID 135664889

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

methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135664889) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135664889
• Molecular Formula: C24H25ClN4O3S
• Molecular Weight: 485.01 g/mol
• Exact Mass: 484.13
• IUPAC Name: methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1cccc(C2C(C(=O)OC)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)c1
• InChI: InChI=1S/C24H25ClN4O3S/c1-4-12-32-18-10-7-9-16(13-18)21-20(22(30)31-3)15(2)26-23-27-24(28-29(21)23)33-14-17-8-5-6-11-19(17)25/h5-11,13,21H,4,12,14H2,1-3H3,(H,26,27,28)
• InChIKey: JXKAVUOVTUKBJX-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 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135664889) is methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCOc1cccc(C2C(C(=O)OC)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)c1.

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

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

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

methyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-propoxyphenyl)-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 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135664889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).