N-(3-chloro-4-fluorophenyl)-2-[[5-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H18ClFN6OS — CID 998635

IUPACN-(3-chloro-4-fluorophenyl)-2-[[5-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2-c2ccccc2)nn1C
InChIInChI=1S/C21H18ClFN6OS/c1-13-10-18(27-28(13)2)20-25-26-21(29(20)15-6-4-3-5-7-15)31-12-19(30)24-14-8-9-17(23)16(22)11-14/h3-11H,12H2,1-2H3,(H,24,30)
InChIKeyLIGSBNNFYWUYQM-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.50
Rot. Bonds6

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

N-(3-chloro-4-fluorophenyl)-2-[[5-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 998635) has the molecular formula C21H18ClFN6OS and a molecular weight of 456.93 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[5-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[5-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID998635
Molecular FormulaC21H18ClFN6OS
Molecular Weight456.93 g/mol
Exact Mass456.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[5-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2-c2ccccc2)nn1C
InChIInChI=1S/C21H18ClFN6OS/c1-13-10-18(27-28(13)2)20-25-26-21(29(20)15-6-4-3-5-7-15)31-12-19(30)24-14-8-9-17(23)16(22)11-14/h3-11H,12H2,1-2H3,(H,24,30)
InChIKeyLIGSBNNFYWUYQM-UHFFFAOYSA-N
XLogP4.50
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17137212
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4274639
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
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-methylphenyl)-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137046
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-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2192779
N-(3,4-dichlorophenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5301966
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3137163
N-(4-bromo-3-chlorophenyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126349092
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 126106369

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[5-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[5-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 998635) is N-(3-chloro-4-fluorophenyl)-2-[[5-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[5-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[5-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2-c2ccccc2)nn1C.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[5-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LIGSBNNFYWUYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6OS/c1-13-10-18(27-28(13)2)20-25-26-21(29(20)15-6-4-3-5-7-15)31-12-19(30)24-14-8-9-17(23)16(22)11-14/h3-11H,12H2,1-2H3,(H,24,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[5-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[[5-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 456.93 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[5-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 998635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).