N-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H18Cl2N6O2S — CID 2821848

IUPACN-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2N6O2S/c1-28-18(10-17-13-5-3-4-6-14(13)20(31)29(2)27-17)25-26-21(28)32-11-19(30)24-16-8-7-12(22)9-15(16)23/h3-9H,10-11H2,1-2H3,(H,24,30)
InChIKeyRUZXXRYUPQCFAF-UHFFFAOYSA-N
MW489.39 g/mol
LogP3.69
Rot. Bonds6

About N-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2821848) has the molecular formula C21H18Cl2N6O2S and a molecular weight of 489.39 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2821848
Molecular FormulaC21H18Cl2N6O2S
Molecular Weight489.39 g/mol
Exact Mass488.06
IUPAC NameN-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2N6O2S/c1-28-18(10-17-13-5-3-4-6-14(13)20(31)29(2)27-17)25-26-21(28)32-11-19(30)24-16-8-7-12(22)9-15(16)23/h3-9H,10-11H2,1-2H3,(H,24,30)
InChIKeyRUZXXRYUPQCFAF-UHFFFAOYSA-N
XLogP3.69
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2821848) is N-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RUZXXRYUPQCFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N6O2S/c1-28-18(10-17-13-5-3-4-6-14(13)20(31)29(2)27-17)25-26-21(28)32-11-19(30)24-16-8-7-12(22)9-15(16)23/h3-9H,10-11H2,1-2H3,(H,24,30).
What are the key properties of N-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 489.39 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2821848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).