pentakis(N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide);toluene

C112H93Cl10F5N30O5S5 — CID 154925610

IUPACpentakis(N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide);toluene
SMILESCc1ccccc1.Cc1nn(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccc(Cl)cc1.Cc1nn(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccc(Cl)cc1.Cc1nn(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccc(Cl)cc1.Cc1nn(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccc(Cl)cc1.Cc1nn(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/5C21H17Cl2FN6OS.C7H8/c5*1-12-16(10-29(2)28-12)20-26-27-21(30(20)15-6-3-13(22)4-7-15)32-11-19(31)25-14-5-8-18(24)17(23)9-14;1-7-5-3-2-4-6-7/h5*3-10H,11H2,1-2H3,(H,25,31);2-6H,1H3
InChIKeyAHOGRGHSWQYEJL-UHFFFAOYSA-N
MW2549.04 g/mol
LogP27.76
Rot. Bonds30

About pentakis(N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide);toluene

pentakis(N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide);toluene (PubChem CID 154925610) has the molecular formula C112H93Cl10F5N30O5S5 and a molecular weight of 2549.04 g/mol. Its IUPAC name is pentakis(N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide);toluene.

Molecular Properties

Compound Namepentakis(N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide);toluene
PubChem CID154925610
Molecular FormulaC112H93Cl10F5N30O5S5
Molecular Weight2549.04 g/mol
Exact Mass2542.34
IUPAC Namepentakis(N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide);toluene
SMILESCc1ccccc1.Cc1nn(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccc(Cl)cc1.Cc1nn(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccc(Cl)cc1.Cc1nn(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccc(Cl)cc1.Cc1nn(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccc(Cl)cc1.Cc1nn(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/5C21H17Cl2FN6OS.C7H8/c5*1-12-16(10-29(2)28-12)20-26-27-21(30(20)15-6-3-13(22)4-7-15)32-11-19(31)25-14-5-8-18(24)17(23)9-14;1-7-5-3-2-4-6-7/h5*3-10H,11H2,1-2H3,(H,25,31);2-6H,1H3
InChIKeyAHOGRGHSWQYEJL-UHFFFAOYSA-N
XLogP27.76
TPSA388.15 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds30
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002549.04
LogP ≤ 527.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Analyze pentakis(N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide);toluene with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1000282
N-(3-chloro-4-fluorophenyl)-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046165
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4274639
N-(3-chloro-4-fluorophenyl)-2-[[5-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 998635
N-(3-chloro-4-fluorophenyl)-2-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126103512
N-(3-chloro-4-methylphenyl)-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137046
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 3899141
N-(3-chloro-4-fluorophenyl)-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17137212
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 126106369
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4592301
N-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3625816
N-(3,4-dichlorophenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5301966

Frequently Asked Questions

What is the IUPAC name of pentakis(N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide);toluene?
The IUPAC name of pentakis(N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide);toluene (CID 154925610) is pentakis(N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide);toluene.
What is the SMILES notation for pentakis(N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide);toluene?
The canonical SMILES for pentakis(N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide);toluene is Cc1ccccc1.Cc1nn(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccc(Cl)cc1.Cc1nn(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccc(Cl)cc1.Cc1nn(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccc(Cl)cc1.Cc1nn(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccc(Cl)cc1.Cc1nn(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccc(Cl)cc1.
What is the InChIKey of pentakis(N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide);toluene?
The InChIKey is AHOGRGHSWQYEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/5C21H17Cl2FN6OS.C7H8/c5*1-12-16(10-29(2)28-12)20-26-27-21(30(20)15-6-3-13(22)4-7-15)32-11-19(31)25-14-5-8-18(24)17(23)9-14;1-7-5-3-2-4-6-7/h5*3-10H,11H2,1-2H3,(H,25,31);2-6H,1H3.
What are the key properties of pentakis(N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide);toluene?
pentakis(N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide);toluene has a molecular weight of 2549.04 g/mol, XLogP of 27.76, 30 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide);toluene is sourced from PubChem (CID 154925610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).