4-[[5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylphthalazin-1-one

C21H19N5O4S — CID 155564958

IUPAC4-[[5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylphthalazin-1-one
SMILESCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)c1ccc(O)cc1O
InChIInChI=1S/C21H19N5O4S/c1-25-19(10-16-13-5-3-4-6-14(13)20(30)26(2)24-16)22-23-21(25)31-11-18(29)15-8-7-12(27)9-17(15)28/h3-9,27-28H,10-11H2,1-2H3
InChIKeyHLHPGETZRSAFLF-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.04
Rot. Bonds6

About 4-[[5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylphthalazin-1-one

4-[[5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylphthalazin-1-one (PubChem CID 155564958) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 4-[[5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[[5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylphthalazin-1-one
PubChem CID155564958
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Name4-[[5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylphthalazin-1-one
SMILESCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)c1ccc(O)cc1O
InChIInChI=1S/C21H19N5O4S/c1-25-19(10-16-13-5-3-4-6-14(13)20(30)26(2)24-16)22-23-21(25)31-11-18(29)15-8-7-12(27)9-17(15)28/h3-9,27-28H,10-11H2,1-2H3
InChIKeyHLHPGETZRSAFLF-UHFFFAOYSA-N
XLogP2.04
TPSA123.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[[5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylphthalazin-1-one with MolForge

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Related Compounds

4-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-methylphthalazin-1-one
CID 564095
methyl 2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 118540691
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
CID 33161653
2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dihydroxyphenyl)ethanone
CID 27136129
4-ethyl-2-methylphthalazin-1-one
CID 58923354
1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2648878
2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 39417248
4-(aminomethyl)-2-methylphthalazin-1-one
CID 589800
N-(2,6-diethylphenyl)-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1315462
N-[[4-methyl-5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-N-phenylmethanesulfonamide
CID 26368793
2-[[4-benzyl-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
CID 2392630
8-[2-(2-fluoro-4-hydroxyphenyl)-2-oxoethyl]sulfanyl-1,3,7-trimethylpurine-2,6-dione
CID 44724070

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylphthalazin-1-one?
The IUPAC name of 4-[[5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylphthalazin-1-one (CID 155564958) is 4-[[5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[[5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[[5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylphthalazin-1-one is Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)c1ccc(O)cc1O.
What is the InChIKey of 4-[[5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylphthalazin-1-one?
The InChIKey is HLHPGETZRSAFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c1-25-19(10-16-13-5-3-4-6-14(13)20(30)26(2)24-16)22-23-21(25)31-11-18(29)15-8-7-12(27)9-17(15)28/h3-9,27-28H,10-11H2,1-2H3.
What are the key properties of 4-[[5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylphthalazin-1-one?
4-[[5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylphthalazin-1-one has a molecular weight of 437.48 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylphthalazin-1-one is sourced from PubChem (CID 155564958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).