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

C16H11Cl2FN4OS — CID 56641235

IUPAC2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESO=C(CSc1ncnn1-c1ccc(Cl)cc1Cl)Nc1ccccc1F
InChIInChI=1S/C16H11Cl2FN4OS/c17-10-5-6-14(11(18)7-10)23-16(20-9-21-23)25-8-15(24)22-13-4-2-1-3-12(13)19/h1-7,9H,8H2,(H,22,24)
InChIKeyWNQKUISVNAGMBW-UHFFFAOYSA-N
MW397.26 g/mol
LogP4.44
Rot. Bonds5

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

2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 56641235) has the molecular formula C16H11Cl2FN4OS and a molecular weight of 397.26 g/mol. Its IUPAC name is 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID56641235
Molecular FormulaC16H11Cl2FN4OS
Molecular Weight397.26 g/mol
Exact Mass396.00
IUPAC Name2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESO=C(CSc1ncnn1-c1ccc(Cl)cc1Cl)Nc1ccccc1F
InChIInChI=1S/C16H11Cl2FN4OS/c17-10-5-6-14(11(18)7-10)23-16(20-9-21-23)25-8-15(24)22-13-4-2-1-3-12(13)19/h1-7,9H,8H2,(H,22,24)
InChIKeyWNQKUISVNAGMBW-UHFFFAOYSA-N
XLogP4.44
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-fluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2661072
N-(4-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 738629
2-[(5-amino-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-N-(3-chloro-4-fluorophenyl)acetamide
CID 1292029
N-(4-chlorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 712474
N-(2,6-difluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573208
N-(2,4-difluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2660027
N-(2,5-difluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2660777
N-(3,5-dichlorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3935379
2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 56589524
N-(2-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 56641234
N-(2-bromophenyl)-2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 56641236
N-(3-Chloro-4-fluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 582348

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (CID 56641235) is 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is O=C(CSc1ncnn1-c1ccc(Cl)cc1Cl)Nc1ccccc1F.
What is the InChIKey of 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
The InChIKey is WNQKUISVNAGMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2FN4OS/c17-10-5-6-14(11(18)7-10)23-16(20-9-21-23)25-8-15(24)22-13-4-2-1-3-12(13)19/h1-7,9H,8H2,(H,22,24).
What are the key properties of 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?
2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 397.26 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 56641235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).