1-[2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C28H25BrN4O2S — CID 135792818

About 1-[2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135792818) has the molecular formula C28H25BrN4O2S and a molecular weight of 561.51 g/mol. Its IUPAC name is 1-[2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 135792818
• Molecular Formula: C28H25BrN4O2S
• Molecular Weight: 561.51 g/mol
• Exact Mass: 560.09
• IUPAC Name: 1-[2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(OCc2cccc(Br)c2)cc1
• InChI: InChI=1S/C28H25BrN4O2S/c1-18-25(19(2)34)26(22-11-13-24(14-12-22)35-16-21-9-6-10-23(29)15-21)33-27(30-18)31-28(32-33)36-17-20-7-4-3-5-8-20/h3-15,26H,16-17H2,1-2H3,(H,30,31,32)
• InChIKey: KGHFPUZGWURNSJ-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135792818) is 1-[2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(OCc2cccc(Br)c2)cc1.

What is the InChIKey of 1-[2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is KGHFPUZGWURNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN4O2S/c1-18-25(19(2)34)26(22-11-13-24(14-12-22)35-16-21-9-6-10-23(29)15-21)33-27(30-18)31-28(32-33)36-17-20-7-4-3-5-8-20/h3-15,26H,16-17H2,1-2H3,(H,30,31,32).

What are the key properties of 1-[2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone?

1-[2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 561.51 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-benzylsulfanyl-7-[4-[(3-bromophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135792818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).