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

C21H17Cl2FN6OS — CID 1000282

IUPACN-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nn(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H17Cl2FN6OS/c1-12-16(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/h3-10H,11H2,1-2H3,(H,25,31)
InChIKeyNVPGWBLMOBJXLZ-UHFFFAOYSA-N
MW491.38 g/mol
LogP5.15
Rot. Bonds6

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

N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1000282) has the molecular formula C21H17Cl2FN6OS and a molecular weight of 491.38 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1000282
Molecular FormulaC21H17Cl2FN6OS
Molecular Weight491.38 g/mol
Exact Mass490.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nn(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H17Cl2FN6OS/c1-12-16(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/h3-10H,11H2,1-2H3,(H,25,31)
InChIKeyNVPGWBLMOBJXLZ-UHFFFAOYSA-N
XLogP5.15
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126103512
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-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046165
N-(3-chloro-4-fluorophenyl)-2-[[5-(1,5-dimethylpyrazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 998635
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-(3,4-difluorophenyl)acetamide
CID 3899141
N-(3,4-dimethoxyphenyl)-2-[[5-(1,3-dimethylpyrazol-4-yl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 997422
N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3578442
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-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126093241
N-(3-chloro-4-methylphenyl)-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137046

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1nn(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccc(Cl)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NVPGWBLMOBJXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN6OS/c1-12-16(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/h3-10H,11H2,1-2H3,(H,25,31).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 491.38 g/mol, XLogP of 5.15, 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-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1000282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).