(E)-1-[4-[[2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one

C32H23Cl2N5OS — CID 166630632

IUPAC(E)-1-[4-[[2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
SMILESCc1cc(Nc2ccc(C(=O)/C=C/c3ccc4ccccc4c3)cc2)n2nc(SCc3c(Cl)cccc3Cl)nc2n1
InChIInChI=1S/C32H23Cl2N5OS/c1-20-17-30(39-31(35-20)37-32(38-39)41-19-26-27(33)7-4-8-28(26)34)36-25-14-12-23(13-15-25)29(40)16-10-21-9-11-22-5-2-3-6-24(22)18-21/h2-18,36H,19H2,1H3/b16-10+
InChIKeyZJFVCWKNQLKRQU-MHWRWJLKSA-N
MW596.54 g/mol
LogP8.82
Rot. Bonds8

About (E)-1-[4-[[2-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)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 166630632) has the molecular formula C32H23Cl2N5OS and a molecular weight of 596.54 g/mol. Its IUPAC name is (E)-1-[4-[[2-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
PubChem CID166630632
Molecular FormulaC32H23Cl2N5OS
Molecular Weight596.54 g/mol
Exact Mass595.10
IUPAC Name(E)-1-[4-[[2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
SMILESCc1cc(Nc2ccc(C(=O)/C=C/c3ccc4ccccc4c3)cc2)n2nc(SCc3c(Cl)cccc3Cl)nc2n1
InChIInChI=1S/C32H23Cl2N5OS/c1-20-17-30(39-31(35-20)37-32(38-39)41-19-26-27(33)7-4-8-28(26)34)36-25-14-12-23(13-15-25)29(40)16-10-21-9-11-22-5-2-3-6-24(22)18-21/h2-18,36H,19H2,1H3/b16-10+
InChIKeyZJFVCWKNQLKRQU-MHWRWJLKSA-N
XLogP8.82
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.54
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[[2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[2-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one (CID 166630632) is (E)-1-[4-[[2-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)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(SCc3c(Cl)cccc3Cl)nc2n1.
What is the InChIKey of (E)-1-[4-[[2-[(2,6-dichlorophenyl)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 ZJFVCWKNQLKRQU-MHWRWJLKSA-N. The full InChI is InChI=1S/C32H23Cl2N5OS/c1-20-17-30(39-31(35-20)37-32(38-39)41-19-26-27(33)7-4-8-28(26)34)36-25-14-12-23(13-15-25)29(40)16-10-21-9-11-22-5-2-3-6-24(22)18-21/h2-18,36H,19H2,1H3/b16-10+.
What are the key properties of (E)-1-[4-[[2-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)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 596.54 g/mol, XLogP of 8.82, 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-[(2,6-dichlorophenyl)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 166630632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).