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

C21H18BrClN4O2S — CID 135664653

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

1-[7-(4-bromo-3-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135664653) has the molecular formula C21H18BrClN4O2S and a molecular weight of 505.83 g/mol. Its IUPAC name is 1-[7-(4-bromo-3-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-(4-bromo-3-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 135664653
• Molecular Formula: C21H18BrClN4O2S
• Molecular Weight: 505.83 g/mol
• Exact Mass: 504.00
• IUPAC Name: 1-[7-(4-bromo-3-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(Br)c(O)c1
• InChI: InChI=1S/C21H18BrClN4O2S/c1-11-18(12(2)28)19(13-7-8-15(22)17(29)9-13)27-20(24-11)25-21(26-27)30-10-14-5-3-4-6-16(14)23/h3-9,19,29H,10H2,1-2H3,(H,24,25,26)
• InChIKey: CVLKOGIINWXHIB-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.83
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[7-(4-bromo-3-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135664653) is 1-[7-(4-bromo-3-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

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

The canonical SMILES for 1-[7-(4-bromo-3-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(Br)c(O)c1.

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

The InChIKey is CVLKOGIINWXHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN4O2S/c1-11-18(12(2)28)19(13-7-8-15(22)17(29)9-13)27-20(24-11)25-21(26-27)30-10-14-5-3-4-6-16(14)23/h3-9,19,29H,10H2,1-2H3,(H,24,25,26).

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

1-[7-(4-bromo-3-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 505.83 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(4-bromo-3-hydroxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135664653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).