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

C32H24ClN5OS — CID 166631962

About (E)-1-[4-[[2-[(4-chlorophenyl)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-[(4-chlorophenyl)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 166631962) has the molecular formula C32H24ClN5OS and a molecular weight of 562.10 g/mol. Its IUPAC name is (E)-1-[4-[[2-[(4-chlorophenyl)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-[(4-chlorophenyl)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: 166631962
• Molecular Formula: C32H24ClN5OS
• Molecular Weight: 562.10 g/mol
• Exact Mass: 561.14
• IUPAC Name: (E)-1-[4-[[2-[(4-chlorophenyl)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(SCc3ccc(Cl)cc3)nc2n1
• InChI: InChI=1S/C32H24ClN5OS/c1-21-18-30(38-31(34-21)36-32(37-38)40-20-23-7-13-27(33)14-8-23)35-28-15-11-25(12-16-28)29(39)17-9-22-6-10-24-4-2-3-5-26(24)19-22/h2-19,35H,20H2,1H3/b17-9+
• InChIKey: BRSQAFANIOCUFR-RQZCQDPDSA-N
• XLogP: 8.17
• 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	562.10
LogP ≤ 5	8.17
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-[(4-chlorophenyl)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-[(4-chlorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one (CID 166631962) is (E)-1-[4-[[2-[(4-chlorophenyl)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-[(4-chlorophenyl)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-[(4-chlorophenyl)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(SCc3ccc(Cl)cc3)nc2n1.

What is the InChIKey of (E)-1-[4-[[2-[(4-chlorophenyl)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 BRSQAFANIOCUFR-RQZCQDPDSA-N. The full InChI is InChI=1S/C32H24ClN5OS/c1-21-18-30(38-31(34-21)36-32(37-38)40-20-23-7-13-27(33)14-8-23)35-28-15-11-25(12-16-28)29(39)17-9-22-6-10-24-4-2-3-5-26(24)19-22/h2-19,35H,20H2,1H3/b17-9+.

What are the key properties of (E)-1-[4-[[2-[(4-chlorophenyl)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-[(4-chlorophenyl)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 562.10 g/mol, XLogP of 8.17, 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-[(4-chlorophenyl)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 166631962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).