(E)-1-[4-[[2-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one

C32H24BrN5OS — CID 166626132

About (E)-1-[4-[[2-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one

(E)-1-[4-[[2-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one (PubChem CID 166626132) has the molecular formula C32H24BrN5OS and a molecular weight of 606.55 g/mol. Its IUPAC name is (E)-1-[4-[[2-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[[2-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
• PubChem CID: 166626132
• Molecular Formula: C32H24BrN5OS
• Molecular Weight: 606.55 g/mol
• Exact Mass: 605.09
• IUPAC Name: (E)-1-[4-[[2-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
• SMILES: Cc1cc(Nc2ccc(C(=O)/C=C/c3ccc4ccccc4c3)cc2)n2nc(SCc3cccc(Br)c3)nc2n1
• InChI: InChI=1S/C32H24BrN5OS/c1-21-17-30(38-31(34-21)36-32(37-38)40-20-23-5-4-8-27(33)19-23)35-28-14-12-25(13-15-28)29(39)16-10-22-9-11-24-6-2-3-7-26(24)18-22/h2-19,35H,20H2,1H3/b16-10+
• InChIKey: WNDPWUYTMIYWJP-MHWRWJLKSA-N
• XLogP: 8.28
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.55
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[2-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one?

The IUPAC name of (E)-1-[4-[[2-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one (CID 166626132) is (E)-1-[4-[[2-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[[2-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[[2-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one is Cc1cc(Nc2ccc(C(=O)/C=C/c3ccc4ccccc4c3)cc2)n2nc(SCc3cccc(Br)c3)nc2n1.

What is the InChIKey of (E)-1-[4-[[2-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one?

The InChIKey is WNDPWUYTMIYWJP-MHWRWJLKSA-N. The full InChI is InChI=1S/C32H24BrN5OS/c1-21-17-30(38-31(34-21)36-32(37-38)40-20-23-5-4-8-27(33)19-23)35-28-14-12-25(13-15-28)29(39)16-10-22-9-11-24-6-2-3-7-26(24)18-22/h2-19,35H,20H2,1H3/b16-10+.

What are the key properties of (E)-1-[4-[[2-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one?

(E)-1-[4-[[2-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one has a molecular weight of 606.55 g/mol, XLogP of 8.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[[2-[(3-bromophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one is sourced from PubChem (CID 166626132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).