methyl 2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C22H21N5O3S — CID 118540691

IUPACmethyl 2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CSc1nnc(Cc2nn(C)c(=O)c3ccccc23)n1C
InChIInChI=1S/C22H21N5O3S/c1-26-19(12-18-16-10-6-7-11-17(16)20(28)27(2)25-18)23-24-22(26)31-13-14-8-4-5-9-15(14)21(29)30-3/h4-11H,12-13H2,1-3H3
InChIKeyCUXDRZMKAZRQOF-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.73
Rot. Bonds6

About methyl 2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

methyl 2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 118540691) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is methyl 2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
PubChem CID118540691
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Namemethyl 2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CSc1nnc(Cc2nn(C)c(=O)c3ccccc23)n1C
InChIInChI=1S/C22H21N5O3S/c1-26-19(12-18-16-10-6-7-11-17(16)20(28)27(2)25-18)23-24-22(26)31-13-14-8-4-5-9-15(14)21(29)30-3/h4-11H,12-13H2,1-3H3
InChIKeyCUXDRZMKAZRQOF-UHFFFAOYSA-N
XLogP2.73
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate 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
4-[[5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylphthalazin-1-one
CID 155564958
methyl 2-[(3-methyl-4-oxoquinazolin-2-yl)methyl]benzoate
CID 23738534
N-(2,6-diethylphenyl)-2-[[4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1315462
methyl 2-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzoate
CID 82975981
N-methoxy-N-methyl-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 47113059
4-ethyl-2-methylphthalazin-1-one
CID 58923354
methyl 2-[[4,5-dichloro-1-(methoxymethyl)imidazol-2-yl]sulfanylmethyl]benzoate
CID 139827996
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126350251
methyl 2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 42798706
methyl 2-[[2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1149297
4-(aminomethyl)-2-methylphthalazin-1-one
CID 589800

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 118540691) is methyl 2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is COC(=O)c1ccccc1CSc1nnc(Cc2nn(C)c(=O)c3ccccc23)n1C.
What is the InChIKey of methyl 2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
The InChIKey is CUXDRZMKAZRQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-26-19(12-18-16-10-6-7-11-17(16)20(28)27(2)25-18)23-24-22(26)31-13-14-8-4-5-9-15(14)21(29)30-3/h4-11H,12-13H2,1-3H3.
What are the key properties of methyl 2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?
methyl 2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 435.51 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 118540691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).