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

C20H19ClN4OS2 — CID 135663751

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

1-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135663751) has the molecular formula C20H19ClN4OS2 and a molecular weight of 430.99 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 135663751
• Molecular Formula: C20H19ClN4OS2
• Molecular Weight: 430.99 g/mol
• Exact Mass: 430.07
• IUPAC Name: 1-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1sccc1C
• InChI: InChI=1S/C20H19ClN4OS2/c1-11-8-9-27-18(11)17-16(13(3)26)12(2)22-19-23-20(24-25(17)19)28-10-14-6-4-5-7-15(14)21/h4-9,17H,10H2,1-3H3,(H,22,23,24)
• InChIKey: ZIDJUIDGDATOHI-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.99
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135663751) is 1-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

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

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

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

The InChIKey is ZIDJUIDGDATOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS2/c1-11-8-9-27-18(11)17-16(13(3)26)12(2)22-19-23-20(24-25(17)19)28-10-14-6-4-5-7-15(14)21/h4-9,17H,10H2,1-3H3,(H,22,23,24).

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

1-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 430.99 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135663751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).