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

C21H21ClN4O2S2 — CID 135663753

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

ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135663753) has the molecular formula C21H21ClN4O2S2 and a molecular weight of 461.01 g/mol. Its IUPAC name is ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135663753
• Molecular Formula: C21H21ClN4O2S2
• Molecular Weight: 461.01 g/mol
• Exact Mass: 460.08
• IUPAC Name: ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1sccc1C
• InChI: InChI=1S/C21H21ClN4O2S2/c1-4-28-19(27)16-13(3)23-20-24-21(30-11-14-7-5-6-8-15(14)22)25-26(20)17(16)18-12(2)9-10-29-18/h5-10,17H,4,11H2,1-3H3,(H,23,24,25)
• InChIKey: BMLQLMMSRGDUHP-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.01
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135663753) is ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1sccc1C.

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

The InChIKey is BMLQLMMSRGDUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S2/c1-4-28-19(27)16-13(3)23-20-24-21(30-11-14-7-5-6-8-15(14)22)25-26(20)17(16)18-12(2)9-10-29-18/h5-10,17H,4,11H2,1-3H3,(H,23,24,25).

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

ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 461.01 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135663753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).